ZINC 12

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)	-0.79	-0.48	-56.02	5	8	1	119	363.438	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.79	-0.93	-17.81	4	8	0	118	362.43	7	↓ MOL2 SDF SMILES Flexibase

71498541

Analogs

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Popular Name: (3R)-4-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-hydroxy-butan (3R)-4-amino-N-[(6-cyclopentyl-2…

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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)	-0.79	-0.44	-56.04	5	8	1	119	363.438	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.79	-0.82	-17.69	4	8	0	118	362.43	7	↓ MOL2 SDF SMILES Flexibase

71498635

Analogs

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Popular Name: (2R)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyl-butanamide (2R)-N-[(6-cyclopentyl-2-methoxy…

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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)	2.41	5.06	-13.47	1	6	0	72	345.443	6	↓ MOL2 SDF SMILES Flexibase

71498640

Analogs

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Popular Name: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyl-butanamide (2S)-N-[(6-cyclopentyl-2-methoxy…

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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)	2.41	5.06	-13.6	1	6	0	72	345.443	6	↓ MOL2 SDF SMILES Flexibase

71498705

Analogs

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Popular Name: 1-ethyl-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methyl-pyrazole-4-carbox 1-ethyl-N-[(6-ethyl-2-methoxy-5-…

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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)	0.45	3.32	-15.77	1	8	0	89	357.414	6	↓ MOL2 SDF SMILES Flexibase

71498962

Analogs

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Popular Name: (2R)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyl-tetrahydropyra (2R)-N-[(6-cyclopentyl-2-methoxy…

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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)	2.11	4.94	-11.26	1	7	0	81	387.48	5	↓ MOL2 SDF SMILES Flexibase

71498969

Analogs

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Popular Name: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyl-tetrahydropyra (2S)-N-[(6-cyclopentyl-2-methoxy…

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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)	2.11	4.9	-12.29	1	7	0	81	387.48	5	↓ MOL2 SDF SMILES Flexibase

71499156

Analogs

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Popular Name: (2S)-2-hydroxy-N-[[2-methoxy-5-oxo-6-[2-(2-pyridyl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]propa (2S)-2-hydroxy-N-[[2-methoxy-5-o…

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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)	-0.25	1.76	-21.77	2	8	0	105	370.409	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.25	2.14	-47.96	3	8	1	106	371.417	7	↓ MOL2 SDF SMILES Flexibase

71499158

Analogs

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Popular Name: (2R)-2-hydroxy-N-[[2-methoxy-5-oxo-6-[2-(2-pyridyl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]propa (2R)-2-hydroxy-N-[[2-methoxy-5-o…

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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)	-0.25	1.76	-21.8	2	8	0	105	370.409	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.25	2.14	-47.94	3	8	1	106	371.417	7	↓ MOL2 SDF SMILES Flexibase

71524078

Analogs

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Popular Name: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(methylamino)propanam (2S)-N-[(6-cyclopentyl-2-methoxy…

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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)	0.90	2.94	-43.8	3	7	1	88	347.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	1.6	-13.2	2	7	0	84	346.431	6	↓ MOL2 SDF SMILES Flexibase

71524402

Analogs

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Popular Name: (2R)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-oxo-pyrrolidine-2-car (2R)-N-[(6-cyclopentyl-2-methoxy…

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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)	0.28	1.65	-21.28	2	8	0	101	372.425	5	↓ MOL2 SDF SMILES Flexibase

71524421

Analogs

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Popular Name: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pyrrolidine-2-carboxamid (2S)-N-[(6-cyclopentyl-2-methoxy…

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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)	0.96	3.31	-42.77	3	7	1	88	359.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	2.07	-15.68	2	7	0	84	358.442	5	↓ MOL2 SDF SMILES Flexibase

71524577

Analogs

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Popular Name: N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(1-piperidyl)acetamide N-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	2.22	6.34	-42.41	2	7	1	76	387.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.18	-14.01	1	7	0	75	386.496	6	↓ MOL2 SDF SMILES Flexibase

71524613

Analogs

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Popular Name: N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-cyclopropyl-acetamide N-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	1.92	5.29	-13.97	1	6	0	72	343.427	6	↓ MOL2 SDF SMILES Flexibase

71524684

Analogs

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Popular Name: N-[[2-methoxy-5-oxo-6-[2-(2-pyridyl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-butanamide N-[[2-methoxy-5-oxo-6-[2-(2-pyri…

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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)	0.07	3.87	-15.67	1	8	0	101	382.42	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.07	4.22	-44.24	2	8	1	103	383.428	8	↓ MOL2 SDF SMILES Flexibase

71551636

Analogs

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Popular Name: 3-[[(2-amino-6-methyl-pyrimidin-4-yl)amino]methyl]-6-cyclopentyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin- 3-[[(2-amino-6-methyl-pyrimidin-…

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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)	1.60	5.89	-34.78	4	8	1	108	369.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	5.44	-13.88	3	8	0	106	368.441	5	↓ MOL2 SDF SMILES Flexibase

71551643

Analogs

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Popular Name: 6-ethyl-2-methoxy-3-[[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5- 6-ethyl-2-methoxy-3-[[(7-methylt…

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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)	2.00	5.75	-14.18	1	7	0	80	369.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.2	-34.93	2	7	1	81	370.458	5	↓ MOL2 SDF SMILES Flexibase

71551655

Analogs

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Popular Name: N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-c N-[(6-ethyl-2-methoxy-5-oxo-7H-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)	0.58	1.03	-19.84	3	9	0	120	381.392	5	↓ MOL2 SDF SMILES Flexibase

71551682

Analogs

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Popular Name: (2R,3S)-2-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-hydroxy-bu (2R,3S)-2-amino-N-[(6-cyclopenty…

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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)	-0.62	-1.07	-51.67	5	8	1	119	363.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.62	-1.35	-13	4	8	0	118	362.43	6	↓ MOL2 SDF SMILES Flexibase

71551686

Analogs

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Popular Name: N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-indazole-3-carboxamide N-[(6-ethyl-2-methoxy-5-oxo-7H-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)	1.47	4.19	-17.86	1	8	0	89	379.42	5	↓ MOL2 SDF SMILES Flexibase

71551893

Analogs

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Popular Name: N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-fluoro-pyridine-4-carboxam N-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	1.52	4.38	-17.23	1	7	0	84	384.411	5	↓ MOL2 SDF SMILES Flexibase

71552188

Analogs

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Popular Name: N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,5-dimethyl-furan-3-carboxa N-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	1.89	5.65	-14.31	1	7	0	85	383.448	5	↓ MOL2 SDF SMILES Flexibase

71575452

Analogs

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Popular Name: (2S)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyl-tetrahydropyran-2-ca (2S)-N-[(6-ethyl-2-methoxy-5-oxo…

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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)	1.09	3.06	-12.34	1	7	0	81	347.415	5	↓ MOL2 SDF SMILES Flexibase

71575455

Analogs

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Popular Name: (2R)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyl-tetrahydropyran-2-ca (2R)-N-[(6-ethyl-2-methoxy-5-oxo…

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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)	1.09	3.06	-12.1	1	7	0	81	347.415	5	↓ MOL2 SDF SMILES Flexibase

71575536

Analogs

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Popular Name: 5-amino-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide 5-amino-N-[(6-ethyl-2-methoxy-5-…

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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)	-0.30	-0.63	-16.09	4	9	0	126	330.348	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.30	-0.43	-40.68	5	9	1	127	331.356	5	↓ MOL2 SDF SMILES Flexibase

71575561

Analogs

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Popular Name: 1-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclobutanecarboxamid 1-amino-N-[(6-cyclopentyl-2-meth…

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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)	0.93	2.4	-54.01	4	7	1	99	359.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	2.19	-13.81	3	7	0	98	358.442	5	↓ MOL2 SDF SMILES Flexibase

71575566

Analogs

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Popular Name: (2S)-2-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-cyclopropyl-a (2S)-2-amino-N-[(6-cyclopentyl-2…

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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)	0.52	2.6	-48.26	4	7	1	99	359.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.27	-12.47	3	7	0	98	358.442	6	↓ MOL2 SDF SMILES Flexibase

71575720

Analogs

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Popular Name: 2-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pyridine-4-carboxamid 2-amino-N-[(6-cyclopentyl-2-meth…

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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)	1.03	3.05	-15.59	3	8	0	110	381.436	5	↓ MOL2 SDF SMILES Flexibase

71575864

Analogs

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Popular Name: (1S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,2-dimethyl-cyclopropa (1S)-N-[(6-cyclopentyl-2-methoxy…

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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)	2.22	5.74	-12.99	1	6	0	72	357.454	5	↓ MOL2 SDF SMILES Flexibase

71575867

Analogs

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Popular Name: (1R)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,2-dimethyl-cyclopropa (1R)-N-[(6-cyclopentyl-2-methoxy…

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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)	2.22	5.74	-12.89	1	6	0	72	357.454	5	↓ MOL2 SDF SMILES Flexibase

71589405

Analogs

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Popular Name: 2-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methylamino]pyridine-3-carbonitrile 2-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	1.97	6.34	-13.81	1	7	0	91	363.421	5	↓ MOL2 SDF SMILES Flexibase

71589423

Analogs

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Popular Name: N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(2-furyl)propanamide N-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	2.12	5.66	-14.85	1	7	0	85	383.448	7	↓ MOL2 SDF SMILES Flexibase

71589446

Analogs

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Popular Name: N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide N-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	1.66	3.75	-13.97	1	6	0	72	317.389	5	↓ MOL2 SDF SMILES Flexibase

71589467

Analogs

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Popular Name: 2-(2-ethylimidazol-1-yl)-N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide 2-(2-ethylimidazol-1-yl)-N-[(6-e…

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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)	0.10	4.79	-39.57	2	8	1	91	358.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	4.37	-20.9	1	8	0	89	357.414	7	↓ MOL2 SDF SMILES Flexibase

71589481

Analogs

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Popular Name: N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(2-oxo-1-pyridyl)acetamide N-[(6-ethyl-2-methoxy-5-oxo-7H-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)	-0.23	3.51	-25.29	1	8	0	94	356.382	6	↓ MOL2 SDF SMILES Flexibase

71589530

Analogs

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Popular Name: (2S)-N-[[2-methoxy-5-oxo-6-[2-(2-pyridyl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-(methylamino (2S)-N-[[2-methoxy-5-oxo-6-[2-(2…

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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)	0.13	3.1	-48.06	3	8	1	101	384.46	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	1.76	-17.15	2	8	0	96	383.452	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	3.45	-84.87	4	8	2	102	385.468	8	↓ MOL2 SDF SMILES Flexibase

71589534

Analogs

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Popular Name: (4R)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-2-oxo-imidazol (4R)-N-[(6-cyclopentyl-2-methoxy…

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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)	0.31	1.51	-23.27	2	9	0	104	387.44	5	↓ MOL2 SDF SMILES Flexibase

71589535

Analogs

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Popular Name: (4S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-2-oxo-imidazol (4S)-N-[(6-cyclopentyl-2-methoxy…

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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)	0.31	1.56	-22.34	2	9	0	104	387.44	5	↓ MOL2 SDF SMILES Flexibase

71589635

Analogs

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Popular Name: N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(dimethylamino)propanamide N-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	1.08	5.03	-45.64	2	7	1	76	361.466	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	2.55	-13.59	1	7	0	75	360.458	7	↓ MOL2 SDF SMILES Flexibase

71589719

Analogs

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Popular Name: N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-oxo-1H-pyridazine-3-carbox N-[(6-cyclopentyl-2-methoxy-5-ox…

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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)	0.94	-0.27	-48.4	1	9	-1	120	382.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	1.57	-14.94	2	9	0	117	383.408	5	↓ MOL2 SDF SMILES Flexibase

71589750

Analogs

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Popular Name: (2S)-2-amino-N-[[2-methoxy-5-oxo-6-[2-(2-pyridyl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]butanam (2S)-2-amino-N-[[2-methoxy-5-oxo…

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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)	-0.24	2.03	-52.36	4	8	1	112	384.46	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	1.68	-17.59	3	8	0	110	383.452	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.24	2.38	-88.85	5	8	2	113	385.468	8	↓ MOL2 SDF SMILES Flexibase

71589757

Analogs

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Popular Name: (2R)-2-acetamido-N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide (2R)-2-acetamido-N-[(6-cyclopent…

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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)	0.26	2.27	-15.89	2	8	0	101	374.441	6	↓ MOL2 SDF SMILES Flexibase

65491697

Analogs

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Popular Name: 6-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one 6-[(1S)-1-[1-(2-methoxyphenyl)py…

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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)	2.01	7.74	-15.91	0	6	0	60	334.379	4	↓ MOL2 SDF SMILES Flexibase

65491701

Analogs

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Popular Name: 6-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one 6-[(1R)-1-[1-(2-methoxyphenyl)py…

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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)	2.01	7.73	-15.91	0	6	0	60	334.379	4	↓ MOL2 SDF SMILES Flexibase

65492836

Analogs

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Popular Name: methyl 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)	0.27	5.12	-15.63	0	5	0	60	234.255	5	↓ MOL2 SDF SMILES Flexibase

65493149

Analogs

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Popular Name: 6-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one 6-[[1-(3-methoxyphenyl)pyrazol-4…

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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)	1.47	7.1	-19.56	0	6	0	60	320.352	4	↓ MOL2 SDF SMILES Flexibase

65493431

Analogs

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Popular Name: 6-[(3S,4R)-3-benzyl-1-methyl-4-piperidyl]-7H-pyrrolo[3,4-b]pyridin-5-one 6-[(3S,4R)-3-benzyl-1-methyl-4-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)	2.50	9.67	-47.24	1	4	1	38	322.432	3	↓ MOL2 SDF SMILES Flexibase

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