Compound detail

SMILES: [NH3+]Cc1cn(CCc2ccc(O)cc2O)nn1

Formula: C11H15N4O2+ | MW: 235.26700000000002

LogP: -0.32610000000000033 | TPSA: 98.81

HBA/HBD: 4/3 | RotB: 4

InChIKey: NKHPPMVNPZLWIZ-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N ×4 H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×2

Ring system

Benzene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.715000	-
DOCK_BASE_INTER_RANK	-1.859090	-
DOCK_BASE_INTER_RANK	-1.907310	-
DOCK_BASE_INTER_RANK	-1.653480	-
DOCK_BASE_INTER_RANK	-1.491170	-
DOCK_BASE_INTER_RANK	-1.322190	-
DOCK_BASE_INTER_RANK	-1.121480	-
DOCK_BASE_INTER_RANK	-1.855460	-
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	3.000000	-
DOCK_CLASH_COUNT	4.000000	-
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_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	1.812215	-
DOCK_FINAL_RANK	0.359196	-
DOCK_FINAL_RANK	-0.975443	-
DOCK_FINAL_RANK	0.877689	-
DOCK_FINAL_RANK	4.080823	-
DOCK_FINAL_RANK	3.607817	-
DOCK_FINAL_RANK	3.545440	-
DOCK_FINAL_RANK	3.399924	-
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:ALA24	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU43	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY47	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE46	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU377	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS90	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR45	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL381	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASN91	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:ILE182	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TRP92	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL88	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	0.612058	-
DOCK_MAX_CLASH_OVERLAP	0.611968	-
DOCK_MAX_CLASH_OVERLAP	0.611940	-
DOCK_MAX_CLASH_OVERLAP	0.612067	-
DOCK_MAX_CLASH_OVERLAP	0.612025	-
DOCK_MAX_CLASH_OVERLAP	0.611918	-
DOCK_MAX_CLASH_OVERLAP	0.612026	-
DOCK_MAX_CLASH_OVERLAP	0.611973	-
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	1.786840	-
DOCK_PRE_RANK	0.340184	-
DOCK_PRE_RANK	-0.996355	-
DOCK_PRE_RANK	0.854739	-
DOCK_PRE_RANK	4.060779	-
DOCK_PRE_RANK	3.587595	-
DOCK_PRE_RANK	3.517174	-
DOCK_PRE_RANK	3.371604	-
DOCK_PRIMARY_POSE_ID	1622	-
DOCK_PRIMARY_POSE_ID	2272	-
DOCK_PRIMARY_POSE_ID	4286	-
DOCK_PRIMARY_POSE_ID	5611	-
DOCK_PRIMARY_POSE_ID	9841	-
DOCK_PRIMARY_POSE_ID	11091	-
DOCK_PRIMARY_POSE_ID	13149	-
DOCK_PRIMARY_POSE_ID	14437	-
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_t03	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	B:ALA90;B:ASN91;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:PRO187;B:PRO212;B:PRO213;B:TRP92;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:LEU377;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL381	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LYS26;A:SER22;A:SER27;A:THR44;A:THR45;A:THR69	-
DOCK_SCAFFOLD	c1ccc(CCn2ccnn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2ccnn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2ccnn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2ccnn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2ccnn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2ccnn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2ccnn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2ccnn2)cc1	-
DOCK_SCORE	-26.739100	-
DOCK_SCORE	-27.021700	-
DOCK_SCORE	-28.085600	-
DOCK_SCORE	-23.939100	-
DOCK_SCORE	-23.044200	-
DOCK_SCORE	-24.461500	-
DOCK_SCORE	-17.623700	-
DOCK_SCORE	-29.698200	-
DOCK_SCORE_INTER	-29.155000	-
DOCK_SCORE_INTER	-31.604600	-
DOCK_SCORE_INTER	-32.424300	-
DOCK_SCORE_INTER	-28.109100	-
DOCK_SCORE_INTER	-25.349900	-
DOCK_SCORE_INTER	-22.477300	-
DOCK_SCORE_INTER	-19.065100	-
DOCK_SCORE_INTER	-31.542900	-
DOCK_SCORE_INTER_KCAL	-6.963555	-
DOCK_SCORE_INTER_KCAL	-7.548632	-
DOCK_SCORE_INTER_KCAL	-7.744414	-
DOCK_SCORE_INTER_KCAL	-6.713746	-
DOCK_SCORE_INTER_KCAL	-6.054722	-
DOCK_SCORE_INTER_KCAL	-5.368613	-
DOCK_SCORE_INTER_KCAL	-4.553623	-
DOCK_SCORE_INTER_KCAL	-7.533895	-
DOCK_SCORE_INTER_NORM	-1.715000	-
DOCK_SCORE_INTER_NORM	-1.859090	-
DOCK_SCORE_INTER_NORM	-1.907310	-
DOCK_SCORE_INTER_NORM	-1.653480	-
DOCK_SCORE_INTER_NORM	-1.491170	-
DOCK_SCORE_INTER_NORM	-1.322190	-
DOCK_SCORE_INTER_NORM	-1.121480	-
DOCK_SCORE_INTER_NORM	-1.855460	-
DOCK_SCORE_INTRA	2.415930	-
DOCK_SCORE_INTRA	4.582910	-
DOCK_SCORE_INTRA	4.338670	-
DOCK_SCORE_INTRA	4.170050	-
DOCK_SCORE_INTRA	2.305780	-
DOCK_SCORE_INTRA	-2.021270	-
DOCK_SCORE_INTRA	1.441430	-
DOCK_SCORE_INTRA	1.844690	-
DOCK_SCORE_INTRA_KCAL	0.577035	-
DOCK_SCORE_INTRA_KCAL	1.094610	-
DOCK_SCORE_INTRA_KCAL	1.036274	-
DOCK_SCORE_INTRA_KCAL	0.996000	-
DOCK_SCORE_INTRA_KCAL	0.550726	-
DOCK_SCORE_INTRA_KCAL	-0.482772	-
DOCK_SCORE_INTRA_KCAL	0.344280	-
DOCK_SCORE_INTRA_KCAL	0.440597	-
DOCK_SCORE_INTRA_NORM	0.142114	-
DOCK_SCORE_INTRA_NORM	0.269583	-
DOCK_SCORE_INTRA_NORM	0.255216	-
DOCK_SCORE_INTRA_NORM	0.245297	-
DOCK_SCORE_INTRA_NORM	0.135634	-
DOCK_SCORE_INTRA_NORM	-0.118898	-
DOCK_SCORE_INTRA_NORM	0.084790	-
DOCK_SCORE_INTRA_NORM	0.108511	-
DOCK_SCORE_KCAL	-6.386527	-
DOCK_SCORE_KCAL	-6.454025	-
DOCK_SCORE_KCAL	-6.708133	-
DOCK_SCORE_KCAL	-5.717758	-
DOCK_SCORE_KCAL	-5.504015	-
DOCK_SCORE_KCAL	-5.842531	-
DOCK_SCORE_KCAL	-4.209350	-
DOCK_SCORE_KCAL	-7.093296	-
DOCK_SCORE_NORM	-1.572890	-
DOCK_SCORE_NORM	-1.589510	-
DOCK_SCORE_NORM	-1.652090	-
DOCK_SCORE_NORM	-1.408180	-
DOCK_SCORE_NORM	-1.355540	-
DOCK_SCORE_NORM	-1.438910	-
DOCK_SCORE_NORM	-1.036690	-
DOCK_SCORE_NORM	-1.746950	-
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	0.037097	-
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	0.002182	-
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	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C11H15N4O2+	-
DOCK_SOURCE_FORMULA	C11H15N4O2+	-
DOCK_SOURCE_FORMULA	C11H15N4O2+	-
DOCK_SOURCE_FORMULA	C11H15N4O2+	-
DOCK_SOURCE_FORMULA	C11H15N4O2+	-
DOCK_SOURCE_FORMULA	C11H15N4O2+	-
DOCK_SOURCE_FORMULA	C11H15N4O2+	-
DOCK_SOURCE_FORMULA	C11H15N4O2+	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
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	17.000000	-
DOCK_SOURCE_HEAVY_ATOMS	17.000000	-
DOCK_SOURCE_HEAVY_ATOMS	17.000000	-
DOCK_SOURCE_HEAVY_ATOMS	17.000000	-
DOCK_SOURCE_HEAVY_ATOMS	17.000000	-
DOCK_SOURCE_HEAVY_ATOMS	17.000000	-
DOCK_SOURCE_HEAVY_ATOMS	17.000000	-
DOCK_SOURCE_HEAVY_ATOMS	17.000000	-
DOCK_SOURCE_LOGP	-0.326100	-
DOCK_SOURCE_LOGP	-0.326100	-
DOCK_SOURCE_LOGP	-0.326100	-
DOCK_SOURCE_LOGP	-0.326100	-
DOCK_SOURCE_LOGP	-0.326100	-
DOCK_SOURCE_LOGP	-0.326100	-
DOCK_SOURCE_LOGP	-0.326100	-
DOCK_SOURCE_LOGP	-0.326100	-
DOCK_SOURCE_MW	235.267000	-
DOCK_SOURCE_MW	235.267000	-
DOCK_SOURCE_MW	235.267000	-
DOCK_SOURCE_MW	235.267000	-
DOCK_SOURCE_MW	235.267000	-
DOCK_SOURCE_MW	235.267000	-
DOCK_SOURCE_MW	235.267000	-
DOCK_SOURCE_MW	235.267000	-
DOCK_SOURCE_NAME	TC287	-
DOCK_SOURCE_NAME	TC287	-
DOCK_SOURCE_NAME	TC287	-
DOCK_SOURCE_NAME	TC287	-
DOCK_SOURCE_NAME	TC287	-
DOCK_SOURCE_NAME	TC287	-
DOCK_SOURCE_NAME	TC287	-
DOCK_SOURCE_NAME	TC287	-
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	98.810000	-
DOCK_SOURCE_TPSA	98.810000	-
DOCK_SOURCE_TPSA	98.810000	-
DOCK_SOURCE_TPSA	98.810000	-
DOCK_SOURCE_TPSA	98.810000	-
DOCK_SOURCE_TPSA	98.810000	-
DOCK_SOURCE_TPSA	98.810000	-
DOCK_SOURCE_TPSA	98.810000	-
DOCK_STRAIN_DELTA	20.303302	-
DOCK_STRAIN_DELTA	15.045199	-
DOCK_STRAIN_DELTA	16.738492	-
DOCK_STRAIN_DELTA	18.430449	-
DOCK_STRAIN_DELTA	15.980405	-
DOCK_STRAIN_DELTA	16.138488	-
DOCK_STRAIN_DELTA	22.375877	-
DOCK_STRAIN_DELTA	22.413172	-
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	T03	-
DOCK_TARGET	T04	-
DOCK_TARGET	T07	-
DOCK_TARGET	T09	-
DOCK_TARGET	T15	-
DOCK_TARGET	T17	-
DOCK_TARGET	T20	-
DOCK_TARGET	T22	-
EXACT_MASS	235.11895214009	Da
FORMULA	C11H15N4O2+	-
HBA	4	-
HBD	3	-
LOGP	-0.32610000000000033	-
MOL_WEIGHT	235.26700000000002	g/mol
QED_SCORE	0.6755834066705196	-
ROTATABLE_BONDS	4	-
TPSA	98.81	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
T04	T04	selection_import_t04	1	0.3591957852715024	-27.0217	-	-	-	Best pose
T17	T17	selection_import_t17	1	3.607817294976168	-24.4615	-	-	-	Best pose

T04 — T04 1 poses · report selection_import_t04

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
239	0.3591957852715024	-1.85909	-27.0217	5	10	-	-	-	-	-	-	no	geometry warning; 4 clashes; 1 protein clash; 4 cofactor-context clashes	Open pose

T17 — T17 1 poses · report selection_import_t17

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
248	3.607817294976168	-1.32219	-24.4615	9	15	-	-	-	-	-	-	no	geometry warning; 4 clashes; 3 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

TC287

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