Compound detail

SMILES: O=C1CCC(=O)N1c1cc(Cc2[nH+]nc(O)c3ccccc23)ccc1F

Formula: C19H15FN3O3+ | MW: 352.345

LogP: 2.1377999999999995 | TPSA: 84.64000000000001

HBA/HBD: 4/1 | RotB: 3

InChIKey: YQSZNYLPVBOGPO-UHFFFAOYSA-O

Recognized patterns

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

Highlighted: 1 pattern N-Methyl amide Clear highlight

Bio motif

N-Methyl amide ×4 H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Phenol Tertiary amine Lactam ×2 Fluorine Imide

Ring system

Benzene ×2 Pyridazine Cinnoline

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.270000	-
DOCK_BASE_INTER_RANK	-1.314910	-
DOCK_BASE_INTER_RANK	-0.962387	-
DOCK_BASE_INTER_RANK	-1.274850	-
DOCK_BASE_INTER_RANK	-0.874752	-
DOCK_BASE_INTER_RANK	-1.167040	-
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	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	1.868498	-
DOCK_FINAL_RANK	0.842253	-
DOCK_FINAL_RANK	2.700904	-
DOCK_FINAL_RANK	4.402193	-
DOCK_FINAL_RANK	4.975839	-
DOCK_FINAL_RANK	2.666080	-
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_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:ALA111	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA48	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASN112	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU21	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY235	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY47	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE46	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU31	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE170	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR370	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL336	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_MAX_CLASH_OVERLAP	0.633191	-
DOCK_MAX_CLASH_OVERLAP	0.633127	-
DOCK_MAX_CLASH_OVERLAP	0.633182	-
DOCK_MAX_CLASH_OVERLAP	0.633101	-
DOCK_MAX_CLASH_OVERLAP	0.633169	-
DOCK_MAX_CLASH_OVERLAP	0.633147	-
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	1.823377	-
DOCK_PRE_RANK	0.805277	-
DOCK_PRE_RANK	2.658308	-
DOCK_PRE_RANK	4.350935	-
DOCK_PRE_RANK	4.940782	-
DOCK_PRE_RANK	2.632634	-
DOCK_PRIMARY_POSE_ID	4403	-
DOCK_PRIMARY_POSE_ID	5120	-
DOCK_PRIMARY_POSE_ID	7134	-
DOCK_PRIMARY_POSE_ID	8488	-
DOCK_PRIMARY_POSE_ID	9177	-
DOCK_PRIMARY_POSE_ID	14598	-
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_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:LEU208;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:TYR174;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO275;A:SER200;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:PHE383;A:PRO338;A:TYR370;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA48;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	O=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1	-
DOCK_SCAFFOLD	O=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1	-
DOCK_SCAFFOLD	O=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1	-
DOCK_SCAFFOLD	O=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1	-
DOCK_SCAFFOLD	O=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1	-
DOCK_SCAFFOLD	O=C1CCC(=O)N1c1cccc(Cc2[nH+]ncc3ccccc23)c1	-
DOCK_SCORE	-30.933600	-
DOCK_SCORE	-33.497400	-
DOCK_SCORE	-20.971900	-
DOCK_SCORE	-30.338300	-
DOCK_SCORE	-21.200100	-
DOCK_SCORE	-27.863000	-
DOCK_SCORE_INTER	-33.020000	-
DOCK_SCORE_INTER	-34.187600	-
DOCK_SCORE_INTER	-25.022100	-
DOCK_SCORE_INTER	-33.146200	-
DOCK_SCORE_INTER	-22.743600	-
DOCK_SCORE_INTER	-30.343000	-
DOCK_SCORE_INTER_KCAL	-7.886695	-
DOCK_SCORE_INTER_KCAL	-8.165572	-
DOCK_SCORE_INTER_KCAL	-5.976428	-
DOCK_SCORE_INTER_KCAL	-7.916837	-
DOCK_SCORE_INTER_KCAL	-5.432218	-
DOCK_SCORE_INTER_KCAL	-7.247304	-
DOCK_SCORE_INTER_NORM	-1.270000	-
DOCK_SCORE_INTER_NORM	-1.314910	-
DOCK_SCORE_INTER_NORM	-0.962387	-
DOCK_SCORE_INTER_NORM	-1.274850	-
DOCK_SCORE_INTER_NORM	-0.874752	-
DOCK_SCORE_INTER_NORM	-1.167040	-
DOCK_SCORE_INTRA	2.086430	-
DOCK_SCORE_INTRA	0.690182	-
DOCK_SCORE_INTRA	4.050120	-
DOCK_SCORE_INTRA	2.807830	-
DOCK_SCORE_INTRA	1.543450	-
DOCK_SCORE_INTRA	2.480020	-
DOCK_SCORE_INTRA_KCAL	0.498335	-
DOCK_SCORE_INTRA_KCAL	0.164847	-
DOCK_SCORE_INTRA_KCAL	0.967355	-
DOCK_SCORE_INTRA_KCAL	0.670639	-
DOCK_SCORE_INTRA_KCAL	0.368647	-
DOCK_SCORE_INTRA_KCAL	0.592343	-
DOCK_SCORE_INTRA_NORM	0.080247	-
DOCK_SCORE_INTRA_NORM	0.026545	-
DOCK_SCORE_INTRA_NORM	0.155774	-
DOCK_SCORE_INTRA_NORM	0.107993	-
DOCK_SCORE_INTRA_NORM	0.059363	-
DOCK_SCORE_INTRA_NORM	0.095385	-
DOCK_SCORE_KCAL	-7.388367	-
DOCK_SCORE_KCAL	-8.000720	-
DOCK_SCORE_KCAL	-5.009054	-
DOCK_SCORE_KCAL	-7.246182	-
DOCK_SCORE_KCAL	-5.063559	-
DOCK_SCORE_KCAL	-6.654966	-
DOCK_SCORE_NORM	-1.189750	-
DOCK_SCORE_NORM	-1.288360	-
DOCK_SCORE_NORM	-0.806613	-
DOCK_SCORE_NORM	-1.166860	-
DOCK_SCORE_NORM	-0.815389	-
DOCK_SCORE_NORM	-1.071650	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000058	-
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	0.000002	-
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_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_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	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C19H15FN3O3+	-
DOCK_SOURCE_FORMULA	C19H15FN3O3+	-
DOCK_SOURCE_FORMULA	C19H15FN3O3+	-
DOCK_SOURCE_FORMULA	C19H15FN3O3+	-
DOCK_SOURCE_FORMULA	C19H15FN3O3+	-
DOCK_SOURCE_FORMULA	C19H15FN3O3+	-
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	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	2.137800	-
DOCK_SOURCE_LOGP	2.137800	-
DOCK_SOURCE_LOGP	2.137800	-
DOCK_SOURCE_LOGP	2.137800	-
DOCK_SOURCE_LOGP	2.137800	-
DOCK_SOURCE_LOGP	2.137800	-
DOCK_SOURCE_MW	352.345000	-
DOCK_SOURCE_MW	352.345000	-
DOCK_SOURCE_MW	352.345000	-
DOCK_SOURCE_MW	352.345000	-
DOCK_SOURCE_MW	352.345000	-
DOCK_SOURCE_MW	352.345000	-
DOCK_SOURCE_NAME	Z166606608	-
DOCK_SOURCE_NAME	Z166606608	-
DOCK_SOURCE_NAME	Z166606608	-
DOCK_SOURCE_NAME	Z166606608	-
DOCK_SOURCE_NAME	Z166606608	-
DOCK_SOURCE_NAME	Z166606608	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	84.640000	-
DOCK_SOURCE_TPSA	84.640000	-
DOCK_SOURCE_TPSA	84.640000	-
DOCK_SOURCE_TPSA	84.640000	-
DOCK_SOURCE_TPSA	84.640000	-
DOCK_SOURCE_TPSA	84.640000	-
DOCK_STRAIN_DELTA	32.317139	-
DOCK_STRAIN_DELTA	27.865104	-
DOCK_STRAIN_DELTA	30.989679	-
DOCK_STRAIN_DELTA	35.386995	-
DOCK_STRAIN_DELTA	26.733678	-
DOCK_STRAIN_DELTA	25.753341	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T11	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T22	-
EXACT_MASS	352.10919598009	Da
FORMULA	C19H15FN3O3+	-
HBA	4	-
HBD	1	-
LOGP	2.1377999999999995	-
MOL_WEIGHT	352.345	g/mol
QED_SCORE	0.7320871311348282	-
ROTATABLE_BONDS	3	-
TPSA	84.64000000000001	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
T22	T22	selection_import_t22	1	2.6660800097087356	-27.863	-	-	-	Best pose

T22 — T22 1 poses · report selection_import_t22

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
360	2.6660800097087356	-1.16704	-27.863	7	18	-	-	-	-	-	-	no	geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.8	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

Z166606608

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