ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzoimidazol-1-yl-(2-cyanoethyl)-methyl-BLAHcarbonitrile benzoimidazol-1-yl-(2-cyanoethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	4.77	-19.87	0	6	0	82	376.423	3	↓ MOL2 SDF SMILES Flexibase

6728452

Analogs

4136213

Draw Identity 99% 90% 80% 70%

Popular Name: benzoimidazol-1-yl-methyl-pentyl-BLAHcarbonitrile benzoimidazol-1-yl-methyl-pentyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.57	3.93	-13.19	0	5	0	58	393.494	5	↓ MOL2 SDF SMILES Flexibase

9422367

Analogs

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Popular Name: 2-[4-(4-methoxyphenyl)piperazin-1-yl]carbonylethyl-methyl-oxo-BLAHcarbonitrile 2-[4-(4-methoxyphenyl)piperazin-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.41	10.62	-45.39	0	8	-1	97	468.537	5	↓ MOL2 SDF SMILES Flexibase

20129750

Analogs

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Popular Name: 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-propyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-[4-[2-(4-chlorophenoxy)ethyl]p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.22	13.55	-15.71	0	6	0	57	474.008	7	↓ MOL2 SDF SMILES Flexibase

20129788

Analogs

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Popular Name: 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-isopentyl-3-methyl-pyrido[1,2-a]benzimidazole-4-carbo 1-[4-[(4-chlorophenyl)methyl]pip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.09	15.62	-13.8	0	5	0	48	486.063	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.09	17.86	-102.63	2	5	2	50	488.079	6	↓ MOL2 SDF SMILES Flexibase

20130481

Analogs

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Popular Name: 1-[4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-1-yl]-2-isopentyl-3-methyl-pyrido[1,2-a]benzimidaz 1-[4-[(3-fluoro-4-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.56	14.49	-17.39	0	6	0	57	499.634	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.56	16.73	-106.2	2	6	2	59	501.65	7	↓ MOL2 SDF SMILES Flexibase

53298456

Analogs

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Popular Name: 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-[(3S)-3-(dimethylamino)pyrroli…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	15.5	-58.09	1	5	1	49	382.491	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	13.1	-11.51	0	5	0	48	381.483	3	↓ MOL2 SDF SMILES Flexibase

53298505

Analogs

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Popular Name: 2-butyl-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 2-butyl-1-[(3S)-3-(dimethylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.05	15.22	-61.54	1	5	1	49	376.528	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	12.82	-13.04	0	5	0	48	375.52	5	↓ MOL2 SDF SMILES Flexibase

17970258

Analogs

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Popular Name: (E)-3-[3-[(4-cyano-1-hydroxy-3-methyl-pyrido[1,6-a]benzimidazol-2-yl)methyleneamino]phenyl]prop-2-en (E)-3-[3-[(4-cyano-1-hydroxy-3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	11.22	-100.98	0	7	-2	117	394.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	9.78	-70.91	2	7	0	115	396.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.20	12.17	-66.97	1	7	-1	118	395.398	4	↓ MOL2 SDF SMILES Flexibase

53312949

Analogs

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Popular Name: 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-[(3R)-3-(dimethylamino)pyrroli…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	13.88	-59.82	1	5	1	49	348.474	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	11.51	-13.69	0	5	0	48	347.466	3	↓ MOL2 SDF SMILES Flexibase

20358347

Analogs

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Popular Name: 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-[4-[(2,4-dichlorophenyl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.69	12.87	-14.69	0	5	0	48	450.373	3	↓ MOL2 SDF SMILES Flexibase

53516991

Analogs

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Popular Name: BRD-K85485517-001-01-0 BRD-K85485517-001-01-0

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	13.3	-16.47	0	6	0	57	425.536	5	↓ MOL2 SDF SMILES Flexibase

53517007

Analogs

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Popular Name: 3-isopropyl-1-(4-phenethylpiperazin-1-ium-1-ylidene)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile 3-isopropyl-1-(4-phenethylpipera…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.40	15.08	-13.89	0	5	0	48	423.564	5	↓ MOL2 SDF SMILES Flexibase

53517174

Analogs

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Popular Name: 1-[4-[(Z)-cinnamyl]piperazin-1-yl]-3-propyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile 1-[4-[(Z)-cinnamyl]piperazin-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.21	15.35	-14.83	0	5	0	48	435.575	6	↓ MOL2 SDF SMILES Flexibase

53517176

Analogs

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Popular Name: 1-[4-[(E)-cinnamyl]piperazin-1-yl]-3-propyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile 1-[4-[(E)-cinnamyl]piperazin-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.21	15.9	-14.98	0	5	0	48	435.575	6	↓ MOL2 SDF SMILES Flexibase

21539908

Analogs

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Popular Name: 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-[4-[(4-ethoxyphenyl)methyl]pip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	11.96	-16.27	0	6	0	57	425.536	5	↓ MOL2 SDF SMILES Flexibase

12538379

Analogs

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Popular Name: 2-(4-cyano-3-methyl-pyrido[1,6-a]benzimidazol-1-yl)sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide 2-(4-cyano-3-methyl-pyrido[1,6-a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	7.2	-34.3	2	8	0	109	397.46	6	↓ MOL2 SDF SMILES Flexibase

13014847

Analogs

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Popular Name: [2-(1H-benzimidazol-2-yl)-1-phenyl-pyrido[1,2-a]benzimidazol-4-yl]-phenyl-methanone [2-(1H-benzimidazol-2-yl)-1-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.42	16.76	-15.44	1	5	0	63	464.528	4	↓ MOL2 SDF SMILES Flexibase

13256207

Analogs

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Popular Name: 4-chloro-3-[[2-(4-cyano-3-ethyl-pyrido[1,6-a]benzimidazol-1-yl)sulfanylacetyl]amino]benzoic 4-chloro-3-[[2-(4-cyano-3-ethyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.39	11.82	-68.73	1	7	-1	110	463.926	6	↓ MOL2 SDF SMILES Flexibase

13256209

Analogs

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Popular Name: 5-[[2-(4-cyano-3-ethyl-pyrido[1,6-a]benzimidazol-1-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic 5-[[2-(4-cyano-3-ethyl-pyrido[1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.63	10.82	-130.99	1	9	-2	150	472.482	7	↓ MOL2 SDF SMILES Flexibase

13256211

Analogs

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Popular Name: 3-[[2-(4-cyano-3-ethyl-pyrido[1,6-a]benzimidazol-1-yl)sulfanylacetyl]amino]-4-methyl-benzoic 3-[[2-(4-cyano-3-ethyl-pyrido[1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	12.01	-79.33	1	7	-1	110	443.508	6	↓ MOL2 SDF SMILES Flexibase

13256213

Analogs

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Popular Name: 3-[[2-(4-cyano-3-ethyl-pyrido[1,6-a]benzimidazol-1-yl)sulfanylacetyl]amino]benzoic 3-[[2-(4-cyano-3-ethyl-pyrido[1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	11.19	-65.07	1	7	-1	110	429.481	6	↓ MOL2 SDF SMILES Flexibase

13256215

Analogs

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Popular Name: 2-[[2-(4-cyano-3-ethyl-pyrido[1,6-a]benzimidazol-1-yl)sulfanylacetyl]amino]benzoic 2-[[2-(4-cyano-3-ethyl-pyrido[1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.92	11.58	-53.55	1	7	-1	110	429.481	6	↓ MOL2 SDF SMILES Flexibase

13256471

Analogs

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Popular Name: 2-[[2-(4-cyano-3-methyl-pyrido[1,6-a]benzimidazol-1-yl)sulfanylacetyl]amino]terephthalic 2-[[2-(4-cyano-3-methyl-pyrido[1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	10.49	-108.27	1	9	-2	150	458.455	6	↓ MOL2 SDF SMILES Flexibase

13408768

Analogs

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Popular Name: 2-[[2-(4-cyano-3-ethyl-pyrido[1,6-a]benzimidazol-1-yl)sulfanylacetyl]amino]terephthalic 2-[[2-(4-cyano-3-ethyl-pyrido[1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	11.21	-106.76	1	9	-2	150	472.482	7	↓ MOL2 SDF SMILES Flexibase

23043296

Analogs

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Popular Name: 3-methyl-1-[(2-methyl-2-morpholino-propyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile 3-methyl-1-[(2-methyl-2-morpholi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.55	8.54	-17.5	1	6	0	66	363.465	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	10.64	-64.52	2	6	1	67	364.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	11.05	-96.89	3	6	2	68	365.481	4	↓ MOL2 SDF SMILES Flexibase

23043398

Analogs

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Popular Name: 1-[(4-hydroxycyclohexyl)amino]-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-[(4-hydroxycyclohexyl)amino]-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	8.12	-20.03	2	5	0	73	320.396	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.52	-30.45	3	5	1	75	321.404	2	↓ MOL2 SDF SMILES Flexibase

24986919

Analogs

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Popular Name: 3-methyl-1-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile 3-methyl-1-(4-methyl-1,4-diazepa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	11.54	-61.81	1	5	1	49	320.42	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	9.42	-13.86	0	5	0	48	319.412	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	11.95	-89	2	5	2	50	321.428	1	↓ MOL2 SDF SMILES Flexibase

26141422

Analogs

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Popular Name: 1-[[1-(4-methoxyphenyl)sulfonyl-4-piperidyl]amino]-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitril 1-[[1-(4-methoxyphenyl)sulfonyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	10.15	-26.51	1	8	0	100	475.574	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	10.56	-39.62	2	8	1	101	476.582	5	↓ MOL2 SDF SMILES Flexibase

352597

Analogs

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Popular Name: 1-(isobutylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile 1-(isobutylamino)-3-propylpyrido…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.85	1.99	-16.07	1	4	0	53	306.413	5	↓ MOL2 SDF SMILES Flexibase

352599

Analogs

5799380
12466783

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Popular Name: 1-(4-ethyl-1-piperazinyl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile 1-(4-ethyl-1-piperazinyl)-3-prop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	1.55	-63.36	1	5	1	48	348.474	4	↓ MOL2 SDF SMILES Flexibase

352600

Analogs

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Popular Name: 2-ethyl-3-methyl-1-[(tetrahydro-2-furanylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile 2-ethyl-3-methyl-1-[(tetrahydro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	10.22	-13.8	1	5	0	62	334.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	10.67	-24.63	2	5	1	64	335.431	4	↓ MOL2 SDF SMILES Flexibase

352602

Analogs

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Popular Name: 2-ethyl-3-methyl-1-[(tetrahydro-2-furanylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile 2-ethyl-3-methyl-1-[(tetrahydro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	10.38	-14.53	1	5	0	62	334.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	10.83	-23.96	2	5	1	64	335.431	4	↓ MOL2 SDF SMILES Flexibase

352604

Analogs

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Popular Name: 3-propyl-1-[(3-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile 3-propyl-1-[(3-pyridinylmethyl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	0.8	-19.41	1	5	0	66	341.418	5	↓ MOL2 SDF SMILES Flexibase

352606

Analogs

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Popular Name: 3-propyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile 3-propyl-1-[(2-pyridinylmethyl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	11.3	-17.98	1	5	0	66	341.418	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	11.7	-61.64	2	5	1	67	342.426	5	↓ MOL2 SDF SMILES Flexibase

352607

Analogs

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Popular Name: 1-(cyclopentylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile 1-(cyclopentylamino)-3-propylpyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	1.41	-15.76	1	4	0	53	318.424	4	↓ MOL2 SDF SMILES Flexibase

352613

Analogs

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Popular Name: 3-propyl-1-[[(2R)-tetrahydrofuran-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile 3-propyl-1-[[(2R)-tetrahydrofura…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	10.45	-17.5	1	5	0	62	334.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	10.9	-27.56	2	5	1	64	335.431	5	↓ MOL2 SDF SMILES Flexibase

352614

Analogs

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Popular Name: 3-propyl-1-[[(2S)-tetrahydrofuran-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile 3-propyl-1-[[(2S)-tetrahydrofura…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	10.43	-17.49	1	5	0	62	334.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	10.88	-27.5	2	5	1	64	335.431	5	↓ MOL2 SDF SMILES Flexibase

352632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-1-[(2-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile 3-isopropyl-1-[(2-pyridinylmethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.69	11	-17.8	1	5	0	66	341.418	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	11.41	-61.83	2	5	1	67	342.426	4	↓ MOL2 SDF SMILES Flexibase

352662

Analogs

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Popular Name: 1-amino-3-(4-chlorophenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile 1-amino-3-(4-chlorophenyl)pyrido…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	2.07	-13.77	2	5	0	90	343.777	1	↓ MOL2 SDF SMILES Flexibase

352664

Analogs

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Popular Name: 1-Amino-3-(4-fluoro-phenyl)-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile 1-Amino-3-(4-fluoro-phenyl)-benz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.69	2.96	-14.19	2	5	0	90	327.322	1	↓ MOL2 SDF SMILES Flexibase

539180

Analogs

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Popular Name: 2-allyl-1-(isopropylamino)-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 2-allyl-1-(isopropylamino)-3-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	1.81	-13.25	1	4	0	53	304.397	4	↓ MOL2 SDF SMILES Flexibase

541536

Analogs

1467948

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Popular Name: allyl-(2-dimethylaminoethylamino)-methyl-BLAHcarbonitrile allyl-(2-dimethylaminoethylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	11.71	-61.78	2	5	1	58	334.447	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.29	-13.9	1	5	0	56	333.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	12.16	-92.05	3	5	2	59	335.455	6	↓ MOL2 SDF SMILES Flexibase

541932

Analogs

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Popular Name: 2-allyl-1-(cyclohexylamino)-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 2-allyl-1-(cyclohexylamino)-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.53	1.28	-13.22	1	4	0	53	344.462	4	↓ MOL2 SDF SMILES Flexibase

542703

Analogs

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Popular Name: 1-(isobutylamino)-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-(isobutylamino)-3-methyl-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	1.71	-16.12	1	4	0	53	278.359	3	↓ MOL2 SDF SMILES Flexibase

945523

Analogs

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Popular Name: 2-ethyl-1-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)amino]-3-methyl-pyrido[1,2-a]benzimidazole 2-ethyl-1-[(3-keto-1,5-dimethyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.23	13.78	-30.85	1	7	0	80	436.519	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.23	14.25	-31.36	2	7	1	81	437.527	4	↓ MOL2 SDF SMILES Flexibase

945524

Analogs

33727336

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Popular Name: 2-ethyl-3-methyl-1-(p-anisidino)pyrido[1,2-a]benzimidazole-4-carbonitrile 2-ethyl-3-methyl-1-(p-anisidino)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.90	2.39	-14.49	1	5	0	62	356.429	4	↓ MOL2 SDF SMILES Flexibase

945525

Analogs

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Popular Name: 1-(benzimidazol-1-yl)-2-ethyl-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-(benzimidazol-1-yl)-2-ethyl-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.11	3.56	-13.47	0	5	0	58	351.413	2	↓ MOL2 SDF SMILES Flexibase

13683018

Analogs

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Popular Name: {[(4-cyano-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-3-yl)methyl]thio}acetic acid {[(4-cyano-1-oxo-1,5-dihydropyri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	7.69	-95.06	0	6	-2	104	311.322	4	↓ MOL2 SDF SMILES Flexibase

1382088

Analogs

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Popular Name: 3-(dimethylamino)-6-fluoropyrido[1,2-a][1,3]benzimidazole-4-carbonitrile 3-(dimethylamino)-6-fluoropyrido…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	1.88	-22.38	0	4	0	44	254.268	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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