Compound detail

SMILES: [NH3+]Cc1nnc(Cc2ccc(O)cc2O)o1

Formula: C10H12N3O3+ | MW: 222.22400000000002

LogP: -0.1864999999999999 | TPSA: 107.02000000000001

HBA/HBD: 5/3 | RotB: 3

InChIKey: HEJPHNOMFDKTGC-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Oxadiazole Clear highlight

Bio motif

Resorcinol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×2

Ring system

Benzene Oxadiazole 1,3,4-Oxadiazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.928530	-
DOCK_BASE_INTER_RANK	-1.421540	-
DOCK_BASE_INTER_RANK	-1.772140	-
DOCK_BASE_INTER_RANK	-1.514990	-
DOCK_BASE_INTER_RANK	-1.502180	-
DOCK_BASE_INTER_RANK	-1.263920	-
DOCK_BASE_INTER_RANK	-1.710710	-
DOCK_BASE_INTER_RANK	-2.113380	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CLASH_COUNT	3.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CLASH_COUNT	3.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	-0.957521	-
DOCK_FINAL_RANK	2.208228	-
DOCK_FINAL_RANK	3.520440	-
DOCK_FINAL_RANK	2.539178	-
DOCK_FINAL_RANK	3.532770	-
DOCK_FINAL_RANK	1.335337	-
DOCK_FINAL_RANK	1.861968	-
DOCK_FINAL_RANK	2.955462	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS182	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ASN208	1	-
DOCK_IFP::B:ASN245	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY246	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS216	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.611745	-
DOCK_MAX_CLASH_OVERLAP	0.611628	-
DOCK_MAX_CLASH_OVERLAP	0.611631	-
DOCK_MAX_CLASH_OVERLAP	0.611705	-
DOCK_MAX_CLASH_OVERLAP	0.611719	-
DOCK_MAX_CLASH_OVERLAP	0.611660	-
DOCK_MAX_CLASH_OVERLAP	0.611699	-
DOCK_MAX_CLASH_OVERLAP	0.611650	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	-0.971026	-
DOCK_PRE_RANK	2.195472	-
DOCK_PRE_RANK	3.503644	-
DOCK_PRE_RANK	2.517980	-
DOCK_PRE_RANK	3.514292	-
DOCK_PRE_RANK	1.317673	-
DOCK_PRE_RANK	1.848600	-
DOCK_PRE_RANK	2.939099	-
DOCK_PRIMARY_POSE_ID	2273	-
DOCK_PRIMARY_POSE_ID	3610	-
DOCK_PRIMARY_POSE_ID	6260	-
DOCK_PRIMARY_POSE_ID	6991	-
DOCK_PRIMARY_POSE_ID	9847	-
DOCK_PRIMARY_POSE_ID	13154	-
DOCK_PRIMARY_POSE_ID	13777	-
DOCK_PRIMARY_POSE_ID	14446	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS216;B:MET70;B:PRO212;B:PRO213;B:TYR210	-
DOCK_RESIDUE_CONTACTS	A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA40;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU39;A:LYS26;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	c1ccc(Cc2nnco2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nnco2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nnco2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nnco2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nnco2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nnco2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nnco2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nnco2)cc1	-
DOCK_SCORE	-27.764500	-
DOCK_SCORE	-21.583300	-
DOCK_SCORE	-26.826300	-
DOCK_SCORE	-21.705200	-
DOCK_SCORE	-21.564100	-
DOCK_SCORE	-19.216300	-
DOCK_SCORE	-27.173700	-
DOCK_SCORE	-31.667400	-
DOCK_SCORE_INTER	-30.856500	-
DOCK_SCORE_INTER	-22.744700	-
DOCK_SCORE_INTER	-28.354200	-
DOCK_SCORE_INTER	-24.239800	-
DOCK_SCORE_INTER	-24.034800	-
DOCK_SCORE_INTER	-20.222800	-
DOCK_SCORE_INTER	-27.371300	-
DOCK_SCORE_INTER	-33.814000	-
DOCK_SCORE_INTER_KCAL	-7.369952	-
DOCK_SCORE_INTER_KCAL	-5.432481	-
DOCK_SCORE_INTER_KCAL	-6.772287	-
DOCK_SCORE_INTER_KCAL	-5.789579	-
DOCK_SCORE_INTER_KCAL	-5.740616	-
DOCK_SCORE_INTER_KCAL	-4.830135	-
DOCK_SCORE_INTER_KCAL	-6.537526	-
DOCK_SCORE_INTER_KCAL	-8.076339	-
DOCK_SCORE_INTER_NORM	-1.928530	-
DOCK_SCORE_INTER_NORM	-1.421540	-
DOCK_SCORE_INTER_NORM	-1.772140	-
DOCK_SCORE_INTER_NORM	-1.514990	-
DOCK_SCORE_INTER_NORM	-1.502180	-
DOCK_SCORE_INTER_NORM	-1.263920	-
DOCK_SCORE_INTER_NORM	-1.710710	-
DOCK_SCORE_INTER_NORM	-2.113380	-
DOCK_SCORE_INTRA	3.092040	-
DOCK_SCORE_INTRA	1.161420	-
DOCK_SCORE_INTRA	1.527920	-
DOCK_SCORE_INTRA	2.534640	-
DOCK_SCORE_INTRA	2.470710	-
DOCK_SCORE_INTRA	1.006520	-
DOCK_SCORE_INTRA	0.197635	-
DOCK_SCORE_INTRA	2.146650	-
DOCK_SCORE_INTRA_KCAL	0.738521	-
DOCK_SCORE_INTRA_KCAL	0.277401	-
DOCK_SCORE_INTRA_KCAL	0.364938	-
DOCK_SCORE_INTRA_KCAL	0.605389	-
DOCK_SCORE_INTRA_KCAL	0.590119	-
DOCK_SCORE_INTRA_KCAL	0.240403	-
DOCK_SCORE_INTRA_KCAL	0.047204	-
DOCK_SCORE_INTRA_KCAL	0.512719	-
DOCK_SCORE_INTRA_NORM	0.193252	-
DOCK_SCORE_INTRA_NORM	0.072589	-
DOCK_SCORE_INTRA_NORM	0.095495	-
DOCK_SCORE_INTRA_NORM	0.158415	-
DOCK_SCORE_INTRA_NORM	0.154420	-
DOCK_SCORE_INTRA_NORM	0.062907	-
DOCK_SCORE_INTRA_NORM	0.012352	-
DOCK_SCORE_INTRA_NORM	0.134166	-
DOCK_SCORE_KCAL	-6.631440	-
DOCK_SCORE_KCAL	-5.155085	-
DOCK_SCORE_KCAL	-6.407354	-
DOCK_SCORE_KCAL	-5.184200	-
DOCK_SCORE_KCAL	-5.150499	-
DOCK_SCORE_KCAL	-4.589736	-
DOCK_SCORE_KCAL	-6.490330	-
DOCK_SCORE_KCAL	-7.563632	-
DOCK_SCORE_NORM	-1.735280	-
DOCK_SCORE_NORM	-1.348960	-
DOCK_SCORE_NORM	-1.676640	-
DOCK_SCORE_NORM	-1.356570	-
DOCK_SCORE_NORM	-1.347760	-
DOCK_SCORE_NORM	-1.201020	-
DOCK_SCORE_NORM	-1.698350	-
DOCK_SCORE_NORM	-1.979210	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C10H12N3O3+	-
DOCK_SOURCE_FORMULA	C10H12N3O3+	-
DOCK_SOURCE_FORMULA	C10H12N3O3+	-
DOCK_SOURCE_FORMULA	C10H12N3O3+	-
DOCK_SOURCE_FORMULA	C10H12N3O3+	-
DOCK_SOURCE_FORMULA	C10H12N3O3+	-
DOCK_SOURCE_FORMULA	C10H12N3O3+	-
DOCK_SOURCE_FORMULA	C10H12N3O3+	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	16.000000	-
DOCK_SOURCE_HEAVY_ATOMS	16.000000	-
DOCK_SOURCE_HEAVY_ATOMS	16.000000	-
DOCK_SOURCE_HEAVY_ATOMS	16.000000	-
DOCK_SOURCE_HEAVY_ATOMS	16.000000	-
DOCK_SOURCE_HEAVY_ATOMS	16.000000	-
DOCK_SOURCE_HEAVY_ATOMS	16.000000	-
DOCK_SOURCE_HEAVY_ATOMS	16.000000	-
DOCK_SOURCE_LOGP	-0.186500	-
DOCK_SOURCE_LOGP	-0.186500	-
DOCK_SOURCE_LOGP	-0.186500	-
DOCK_SOURCE_LOGP	-0.186500	-
DOCK_SOURCE_LOGP	-0.186500	-
DOCK_SOURCE_LOGP	-0.186500	-
DOCK_SOURCE_LOGP	-0.186500	-
DOCK_SOURCE_LOGP	-0.186500	-
DOCK_SOURCE_MW	222.224000	-
DOCK_SOURCE_MW	222.224000	-
DOCK_SOURCE_MW	222.224000	-
DOCK_SOURCE_MW	222.224000	-
DOCK_SOURCE_MW	222.224000	-
DOCK_SOURCE_MW	222.224000	-
DOCK_SOURCE_MW	222.224000	-
DOCK_SOURCE_MW	222.224000	-
DOCK_SOURCE_NAME	TC345	-
DOCK_SOURCE_NAME	TC345	-
DOCK_SOURCE_NAME	TC345	-
DOCK_SOURCE_NAME	TC345	-
DOCK_SOURCE_NAME	TC345	-
DOCK_SOURCE_NAME	TC345	-
DOCK_SOURCE_NAME	TC345	-
DOCK_SOURCE_NAME	TC345	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	107.020000	-
DOCK_SOURCE_TPSA	107.020000	-
DOCK_SOURCE_TPSA	107.020000	-
DOCK_SOURCE_TPSA	107.020000	-
DOCK_SOURCE_TPSA	107.020000	-
DOCK_SOURCE_TPSA	107.020000	-
DOCK_SOURCE_TPSA	107.020000	-
DOCK_SOURCE_TPSA	107.020000	-
DOCK_STRAIN_DELTA	9.228439	-
DOCK_STRAIN_DELTA	8.290817	-
DOCK_STRAIN_DELTA	12.893099	-
DOCK_STRAIN_DELTA	16.982858	-
DOCK_STRAIN_DELTA	14.545027	-
DOCK_STRAIN_DELTA	13.761527	-
DOCK_STRAIN_DELTA	9.060377	-
DOCK_STRAIN_DELTA	12.446583	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T04	-
DOCK_TARGET	T06	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T15	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
DOCK_TARGET	T22	-
EXACT_MASS	222.08731766409	Da
FORMULA	C10H12N3O3+	-
HBA	5	-
HBD	3	-
LOGP	-0.1864999999999999	-
MOL_WEIGHT	222.22400000000002	g/mol
QED_SCORE	0.6670102713363772	-
ROTATABLE_BONDS	3	-
TPSA	107.02000000000001	A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T21	T21	selection_import_t21	1	1.8619677573339846	-27.1737	-	-	-	Best pose
T11	T11	selection_import_t11	1	2.539177750072255	-21.7052	-	-	-	Best pose

T21 — T21 1 poses · report selection_import_t21

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
219	1.8619677573339846	-1.71071	-27.1737	9	13	-	-	-	-	-	-	no	geometry warning; 4 clashes; 2 protein clashes	Open pose

T11 — T11 1 poses · report selection_import_t11

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
217	2.539177750072255	-1.51499	-21.7052	10	11	-	-	-	-	-	-	no	geometry warning; 4 clashes; 2 protein clashes	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

TC345

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer