Compound detail

SMILES: NNC(=O)[C@@H](N[NH3+])c1ccc2ccccc2n1

Formula: C11H14N5O+ | MW: 232.26700000000002

LogP: -0.9876999999999998 | TPSA: 107.67999999999999

HBA/HBD: 4/4 | RotB: 3

InChIKey: ZDJZNBSFFOBENX-JTQLQIEISA-O

Recognized patterns

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

Highlighted: 1 pattern Ionizable base Clear highlight

Bio motif

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator Retro-amide

Functional group

Carbonyl Amide Hydrazine

Ring system

Benzene Pyridine Quinoline

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.765600	-
DOCK_BASE_INTER_RANK	-1.466490	-
DOCK_BASE_INTER_RANK	-1.517270	-
DOCK_BASE_INTER_RANK	-1.083040	-
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	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	2.439097	-
DOCK_FINAL_RANK	2.903967	-
DOCK_FINAL_RANK	2.414880	-
DOCK_FINAL_RANK	3.411492	-
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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY161	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS198	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER89	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET79	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	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_MAX_CLASH_OVERLAP	0.631931	-
DOCK_MAX_CLASH_OVERLAP	0.631997	-
DOCK_MAX_CLASH_OVERLAP	0.632047	-
DOCK_MAX_CLASH_OVERLAP	0.632046	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	1.551239	-
DOCK_PRE_RANK	2.599080	-
DOCK_PRE_RANK	0.889750	-
DOCK_PRE_RANK	2.320938	-
DOCK_PRIMARY_POSE_ID	6989	-
DOCK_PRIMARY_POSE_ID	9168	-
DOCK_PRIMARY_POSE_ID	16134	-
DOCK_PRIMARY_POSE_ID	48346	-
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	dockmulti_91311c650f2e_T04	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T06	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T09	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PRO91;A:SER89;A:THR86;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463	-
DOCK_SCAFFOLD	c1ccc2ncccc2c1	-
DOCK_SCAFFOLD	c1ccc2ncccc2c1	-
DOCK_SCAFFOLD	c1ccc2ncccc2c1	-
DOCK_SCAFFOLD	c1ccc2ncccc2c1	-
DOCK_SCORE	-31.643700	-
DOCK_SCORE	-27.843600	-
DOCK_SCORE	-25.021800	-
DOCK_SCORE	-18.742700	-
DOCK_SCORE_INTER	-30.015300	-
DOCK_SCORE_INTER	-24.930300	-
DOCK_SCORE_INTER	-25.793600	-
DOCK_SCORE_INTER	-18.411600	-
DOCK_SCORE_INTER_KCAL	-7.169034	-
DOCK_SCORE_INTER_KCAL	-5.954502	-
DOCK_SCORE_INTER_KCAL	-6.160698	-
DOCK_SCORE_INTER_KCAL	-4.397537	-
DOCK_SCORE_INTER_NORM	-1.765600	-
DOCK_SCORE_INTER_NORM	-1.466490	-
DOCK_SCORE_INTER_NORM	-1.517270	-
DOCK_SCORE_INTER_NORM	-1.083040	-
DOCK_SCORE_INTRA	-1.628390	-
DOCK_SCORE_INTRA	-2.913290	-
DOCK_SCORE_INTRA	0.771802	-
DOCK_SCORE_INTRA	-0.331119	-
DOCK_SCORE_INTRA_KCAL	-0.388934	-
DOCK_SCORE_INTRA_KCAL	-0.695828	-
DOCK_SCORE_INTRA_KCAL	0.184342	-
DOCK_SCORE_INTRA_KCAL	-0.079086	-
DOCK_SCORE_INTRA_NORM	-0.095788	-
DOCK_SCORE_INTRA_NORM	-0.171370	-
DOCK_SCORE_INTRA_NORM	0.045400	-
DOCK_SCORE_INTRA_NORM	-0.019478	-
DOCK_SCORE_KCAL	-7.557971	-
DOCK_SCORE_KCAL	-6.650332	-
DOCK_SCORE_KCAL	-5.976357	-
DOCK_SCORE_KCAL	-4.476619	-
DOCK_SCORE_NORM	-1.861390	-
DOCK_SCORE_NORM	-1.637860	-
DOCK_SCORE_NORM	-1.471870	-
DOCK_SCORE_NORM	-1.102510	-
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_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_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_SOURCE_FILE	results_T04_top1000.sdf	-
DOCK_SOURCE_FILE	results_T06_top1000.sdf	-
DOCK_SOURCE_FILE	results_T09_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C11H14N5O+	-
DOCK_SOURCE_FORMULA	C11H14N5O+	-
DOCK_SOURCE_FORMULA	C11H14N5O+	-
DOCK_SOURCE_FORMULA	C11H14N5O+	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
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	-0.987700	-
DOCK_SOURCE_LOGP	-0.987700	-
DOCK_SOURCE_LOGP	-0.987700	-
DOCK_SOURCE_LOGP	-0.987700	-
DOCK_SOURCE_MW	232.267000	-
DOCK_SOURCE_MW	232.267000	-
DOCK_SOURCE_MW	232.267000	-
DOCK_SOURCE_MW	232.267000	-
DOCK_SOURCE_NAME	ulfkktlib_3115	-
DOCK_SOURCE_NAME	ulfkktlib_3115	-
DOCK_SOURCE_NAME	ulfkktlib_3115	-
DOCK_SOURCE_NAME	ulfkktlib_3115	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	107.680000	-
DOCK_SOURCE_TPSA	107.680000	-
DOCK_SOURCE_TPSA	107.680000	-
DOCK_SOURCE_TPSA	107.680000	-
DOCK_STRAIN_DELTA	26.797626	-
DOCK_STRAIN_DELTA	17.081454	-
DOCK_STRAIN_DELTA	37.418836	-
DOCK_STRAIN_DELTA	30.175901	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T04	-
DOCK_TARGET	T06	-
DOCK_TARGET	T09	-
DOCK_TARGET	T20	-
EXACT_MASS	232.11928648808998	Da
FORMULA	C11H14N5O+	-
HBA	4	-
HBD	4	-
LOGP	-0.9876999999999998	-
MOL_WEIGHT	232.26700000000002	g/mol
QED_SCORE	0.3094632957264098	-
ROTATABLE_BONDS	3	-
TPSA	107.67999999999999	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

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
T09	T09	dockmulti_91311c650f2e_T09	2 native pose available	2.4148800542301965	-25.0218	14	0.67	-	Best pose
T04	T04	dockmulti_91311c650f2e_T04	6 native pose available	2.4390965834689524	-31.6437	11	0.58	-	Best pose
T06	T06	dockmulti_91311c650f2e_T06	2 native pose available	2.9039670842490644	-27.8436	15	0.71	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	2 native pose available	3.411492266145569	-18.7427	6	0.75	-	Best pose

T09 — T09 2 poses · report dockmulti_91311c650f2e_T09

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
937	2.4148800542301965	-1.51727	-25.0218	6	17	14	0.67	0.43	0.50	0.50	-	no	geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 37.4	Open pose
936	4.077173571531417	-1.45164	-24.3531	6	16	14	0.67	0.43	0.50	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.2	Open pose

T04 — T04 6 poses · report dockmulti_91311c650f2e_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
402	2.4390965834689524	-1.7656	-31.6437	13	11	11	0.58	0.83	0.80	0.80	-	no	geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 26.8	Open pose
397	4.289712473650642	-1.50395	-20.6152	13	13	12	0.63	0.83	0.80	0.80	-	no	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 27.9	Open pose
400	4.798722845957986	-1.47873	-24.0411	7	12	12	0.63	0.83	0.80	0.80	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 26.7	Open pose
398	5.173685611942922	-1.69808	-28.1451	8	13	13	0.68	0.83	0.80	0.80	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.8	Open pose
401	6.8246443475113505	-1.38126	-20.7245	9	12	11	0.58	0.50	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 51.2	Open pose
399	9.27747335375351	-1.38417	-18.3264	10	11	11	0.58	0.83	0.80	0.80	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 46.3	Open pose

T06 — T06 2 poses · report dockmulti_91311c650f2e_T06

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
589	2.9039670842490644	-1.46649	-27.8436	5	16	15	0.71	0.00	0.00	0.00	-	no	geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 17.1	Open pose
588	3.721599539499021	-1.34499	-23.4865	5	17	16	0.76	0.80	0.75	0.75	-	no	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 26.9	Open pose

T20 — T20 2 poses · report dockmulti_91311c650f2e_T20

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
1381	3.411492266145569	-1.08304	-18.7427	7	11	6	0.75	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 30.2	Open pose
1380	5.544253129452965	-1.16066	-18.8993	7	11	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 59.1	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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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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⚗ AI Structural Analysis

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Click Run Analysis to generate an AI-powered structural decomposition.
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Edit compound

ulfkktlib_3115

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis