Compound detail

SMILES: COc1ccc(Nc2ncnc3c(NN)ncnc23)cc1

Formula: C13H13N7O | MW: 283.295

LogP: 1.4575999999999998 | TPSA: 110.87

HBA/HBD: 8/3 | RotB: 4

InChIKey: FYOQZMJNTBXTPL-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Pyrimidine Clear highlight

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic Ionizable base ×3

Functional group

Secondary amine Aryl ether Hydrazine Ether

Ring system

Benzene Pyrimidine ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.262910	-
DOCK_BASE_INTER_RANK	-1.353080	-
DOCK_BASE_INTER_RANK	-1.587150	-
DOCK_BASE_INTER_RANK	-1.604860	-
DOCK_BASE_INTER_RANK	-1.241340	-
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	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	1.818603	-
DOCK_FINAL_RANK	1.855389	-
DOCK_FINAL_RANK	0.296117	-
DOCK_FINAL_RANK	0.206069	-
DOCK_FINAL_RANK	1.617569	-
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_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:ALA96	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:MET75	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::D:ARG287	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_MAX_CLASH_OVERLAP	0.676835	-
DOCK_MAX_CLASH_OVERLAP	0.676862	-
DOCK_MAX_CLASH_OVERLAP	0.676852	-
DOCK_MAX_CLASH_OVERLAP	0.676919	-
DOCK_MAX_CLASH_OVERLAP	0.676898	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.777192	-
DOCK_PRE_RANK	1.823313	-
DOCK_PRE_RANK	0.256370	-
DOCK_PRE_RANK	0.176705	-
DOCK_PRE_RANK	1.566891	-
DOCK_PRIMARY_POSE_ID	2407	-
DOCK_PRIMARY_POSE_ID	3036	-
DOCK_PRIMARY_POSE_ID	4399	-
DOCK_PRIMARY_POSE_ID	5116	-
DOCK_PRIMARY_POSE_ID	13941	-
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_t05	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER227;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	c1ccc(Nc2ncnc3cncnc23)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2ncnc3cncnc23)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2ncnc3cncnc23)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2ncnc3cncnc23)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2ncnc3cncnc23)cc1	-
DOCK_SCORE	-21.249000	-
DOCK_SCORE	-29.108500	-
DOCK_SCORE	-30.373700	-
DOCK_SCORE	-32.291300	-
DOCK_SCORE	-23.547300	-
DOCK_SCORE_INTER	-26.521100	-
DOCK_SCORE_INTER	-28.414700	-
DOCK_SCORE_INTER	-33.330200	-
DOCK_SCORE_INTER	-33.702100	-
DOCK_SCORE_INTER	-26.068200	-
DOCK_SCORE_INTER_KCAL	-6.334459	-
DOCK_SCORE_INTER_KCAL	-6.786737	-
DOCK_SCORE_INTER_KCAL	-7.960785	-
DOCK_SCORE_INTER_KCAL	-8.049612	-
DOCK_SCORE_INTER_KCAL	-6.226285	-
DOCK_SCORE_INTER_NORM	-1.262910	-
DOCK_SCORE_INTER_NORM	-1.353080	-
DOCK_SCORE_INTER_NORM	-1.587150	-
DOCK_SCORE_INTER_NORM	-1.604860	-
DOCK_SCORE_INTER_NORM	-1.241340	-
DOCK_SCORE_INTRA	5.272080	-
DOCK_SCORE_INTRA	-0.693756	-
DOCK_SCORE_INTRA	2.956520	-
DOCK_SCORE_INTRA	1.410740	-
DOCK_SCORE_INTRA	2.520890	-
DOCK_SCORE_INTRA_KCAL	1.259215	-
DOCK_SCORE_INTRA_KCAL	-0.165701	-
DOCK_SCORE_INTRA_KCAL	0.706153	-
DOCK_SCORE_INTRA_KCAL	0.336950	-
DOCK_SCORE_INTRA_KCAL	0.602104	-
DOCK_SCORE_INTRA_NORM	0.251051	-
DOCK_SCORE_INTRA_NORM	-0.033036	-
DOCK_SCORE_INTRA_NORM	0.140787	-
DOCK_SCORE_INTRA_NORM	0.067178	-
DOCK_SCORE_INTRA_NORM	0.120042	-
DOCK_SCORE_KCAL	-5.075239	-
DOCK_SCORE_KCAL	-6.952449	-
DOCK_SCORE_KCAL	-7.254637	-
DOCK_SCORE_KCAL	-7.712648	-
DOCK_SCORE_KCAL	-5.624178	-
DOCK_SCORE_NORM	-1.011860	-
DOCK_SCORE_NORM	-1.386120	-
DOCK_SCORE_NORM	-1.446370	-
DOCK_SCORE_NORM	-1.537680	-
DOCK_SCORE_NORM	-1.121300	-
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_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_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_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C13H13N7O	-
DOCK_SOURCE_FORMULA	C13H13N7O	-
DOCK_SOURCE_FORMULA	C13H13N7O	-
DOCK_SOURCE_FORMULA	C13H13N7O	-
DOCK_SOURCE_FORMULA	C13H13N7O	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
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	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_LOGP	1.457600	-
DOCK_SOURCE_LOGP	1.457600	-
DOCK_SOURCE_LOGP	1.457600	-
DOCK_SOURCE_LOGP	1.457600	-
DOCK_SOURCE_LOGP	1.457600	-
DOCK_SOURCE_MW	283.295000	-
DOCK_SOURCE_MW	283.295000	-
DOCK_SOURCE_MW	283.295000	-
DOCK_SOURCE_MW	283.295000	-
DOCK_SOURCE_MW	283.295000	-
DOCK_SOURCE_NAME	OHD_MAC_78	-
DOCK_SOURCE_NAME	OHD_MAC_78	-
DOCK_SOURCE_NAME	OHD_MAC_78	-
DOCK_SOURCE_NAME	OHD_MAC_78	-
DOCK_SOURCE_NAME	OHD_MAC_78	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	110.870000	-
DOCK_SOURCE_TPSA	110.870000	-
DOCK_SOURCE_TPSA	110.870000	-
DOCK_SOURCE_TPSA	110.870000	-
DOCK_SOURCE_TPSA	110.870000	-
DOCK_STRAIN_DELTA	30.351672	-
DOCK_STRAIN_DELTA	24.896072	-
DOCK_STRAIN_DELTA	29.438059	-
DOCK_STRAIN_DELTA	23.123766	-
DOCK_STRAIN_DELTA	35.105365	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T04	-
DOCK_TARGET	T05	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T21	-
EXACT_MASS	283.118158036	Da
FORMULA	C13H13N7O	-
HBA	8	-
HBD	3	-
LOGP	1.4575999999999998	-
MOL_WEIGHT	283.295	g/mol
QED_SCORE	0.487194389602252	-
ROTATABLE_BONDS	4	-
TPSA	110.87	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	1.6175690334946304	-23.5473	-	-	-	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
383	1.6175690334946304	-1.24134	-23.5473	12	16	-	-	-	-	-	-	no	geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 35.1	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

OHD_MAC_78

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