ZINC 12

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ZINC Item

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12398875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[4-(difluoromethyl)-2-ethyl-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[4-(difluoromethyl…

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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)	2.05	1.36	-60.43	0	5	-1	71	300.31	5	↓ MOL2 SDF SMILES Flexibase

12398876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[2-cyclopentyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[2-cyclopentyl-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)	3.20	1.64	-51.18	0	5	-1	71	344.338	5	↓ MOL2 SDF SMILES Flexibase

12398877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[3-methyl-2-propyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[3-methyl-2-propyl…

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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)	2.90	1.8	-53.03	0	5	-1	71	332.327	6	↓ MOL2 SDF SMILES Flexibase

12398878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [(2,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)thio]- acetic acid, [(2,4-dimethyl-2H-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)	1.36	5.56	-62.1	0	5	-1	71	236.276	3	↓ MOL2 SDF SMILES Flexibase

12398879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[2-butyl-4-(difluoromethyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[2-butyl-4-(difluo…

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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)	3.11	1.54	-60.01	0	5	-1	71	328.364	7	↓ MOL2 SDF SMILES Flexibase

12398880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[2-(2,2-difluoroethyl)-3,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[2-(2,2-difluoroet…

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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)	2.15	1.21	-58.68	0	5	-1	71	300.31	5	↓ MOL2 SDF SMILES Flexibase

12398881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[2-(2-methylpropyl)-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[2-(2-methylpropyl…

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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)	2.93	2.47	-52.87	0	5	-1	71	332.327	6	↓ MOL2 SDF SMILES Flexibase

12398882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [(2-butyl-3,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)thio]- acetic acid, [(2-butyl-3,4-dimet…

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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)	3.02	0.23	-62.21	0	5	-1	71	292.384	6	↓ MOL2 SDF SMILES Flexibase

12398883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[4-(difluoromethyl)-2-propyl-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[4-(difluoromethyl…

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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)	2.33	1.28	-57.6	0	5	-1	71	300.31	6	↓ MOL2 SDF SMILES Flexibase

12398884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[4-(difluoromethyl)-2,3-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[4-(difluoromethyl…

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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)	1.67	1.23	-60.61	0	5	-1	71	286.283	4	↓ MOL2 SDF SMILES Flexibase

12398885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[4-methyl-2-(1-methylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[4-methyl-2-(1-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)	2.10	0.25	-61.04	0	5	-1	71	264.33	4	↓ MOL2 SDF SMILES Flexibase

12398886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [(4-methyl-2-propyl-2H-pyrazolo[3,4-b]pyridin-6-yl)thio]- acetic acid, [(4-methyl-2-propyl…

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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)	2.24	0.16	-61.81	0	5	-1	71	264.33	5	↓ MOL2 SDF SMILES Flexibase

12398887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [[2-cyclopentyl-4-(difluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]thio]- acetic acid, [[2-cyclopentyl-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)	2.85	1.06	-55.02	0	5	-1	71	326.348	5	↓ MOL2 SDF SMILES Flexibase

12398888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [(2-ethyl-4-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)thio]- acetic acid, [(2-ethyl-4-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)	1.73	0.09	-62.18	0	5	-1	71	250.303	4	↓ MOL2 SDF SMILES Flexibase

12398889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-ethyl-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2-et…

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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)	1.73	-1.02	-48.98	2	5	1	51	300.308	3	↓ MOL2 SDF SMILES Flexibase

12398890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2-ethyl-3-methyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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	-1.62	-49.88	2	5	1	51	296.345	3	↓ MOL2 SDF SMILES Flexibase

12398891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-methyl-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2-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)	1.36	-1.07	-49.43	2	5	1	51	286.281	2	↓ MOL2 SDF SMILES Flexibase

12398892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-cyclopentyl-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2-cy…

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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)	2.76	-1.34	-47.77	2	5	1	51	340.373	3	↓ MOL2 SDF SMILES Flexibase

12398893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2-(1-methylethyl)-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.74	-1.61	-49.75	2	5	1	51	296.345	3	↓ MOL2 SDF SMILES Flexibase

12398894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 3-methyl-6-(1-piperazinyl)-2-propyl-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 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)	2.46	-1.18	-48.69	2	5	1	51	328.362	4	↓ MOL2 SDF SMILES Flexibase

12398895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2,3-dimethyl-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2,3-…

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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)	1.58	-1.33	-49.54	2	5	1	51	300.308	2	↓ MOL2 SDF SMILES Flexibase

12398896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2,4-dimethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2,4-…

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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)	0.91	4.5	-50.28	2	5	1	51	232.311	1	↓ MOL2 SDF SMILES Flexibase

12398897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-butyl-4-(difluoromethyl)-3-methyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2-bu…

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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	-1.43	-49.48	2	5	1	51	324.399	5	↓ MOL2 SDF SMILES Flexibase

12398898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-(2,2-difluoroethyl)-3,4-dimethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 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)	1.70	-1.72	-52.86	2	5	1	51	296.345	3	↓ MOL2 SDF SMILES Flexibase

12398899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-(2-methylpropyl)-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 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)	2.48	-0.46	-48.3	2	5	1	51	328.362	4	↓ MOL2 SDF SMILES Flexibase

12398900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-butyl-3,4-dimethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2-bu…

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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)	2.57	-2.75	-49.82	2	5	1	51	288.419	4	↓ MOL2 SDF SMILES Flexibase

12398901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2-methyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.00	-1.82	-50.8	2	5	1	51	268.291	2	↓ MOL2 SDF SMILES Flexibase

12398902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2-ethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.38	-1.77	-50.41	2	5	1	51	282.318	3	↓ MOL2 SDF SMILES Flexibase

12398903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 6-(1-piperazinyl)-2-propyl-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 6-(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)	2.24	-0.94	-48.61	2	5	1	51	314.335	4	↓ MOL2 SDF SMILES Flexibase

12398904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-6-(1-piperazinyl)-2-propyl- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.88	-1.7	-50	2	5	1	51	296.345	4	↓ MOL2 SDF SMILES Flexibase

12398905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-(1-methylethyl)-6-(1-piperazinyl)-4-(trifluoromethyl)- 2H-pyrazolo[3,4-b]pyridine, 2-(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)	2.10	-0.86	-48.38	2	5	1	51	314.335	3	↓ MOL2 SDF SMILES Flexibase

12398906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-(difluoromethyl)-2,3-dimethyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-(d…

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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)	1.22	-1.7	-50.37	2	5	1	51	282.318	2	↓ MOL2 SDF SMILES Flexibase

12398907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-methyl-2-(1-methylethyl)-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 4-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)	1.65	-2.73	-49.13	2	5	1	51	260.365	2	↓ MOL2 SDF SMILES Flexibase

12398908

Analogs

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Popular Name: 2H-pyrazolo[3,4-b]pyridine, 4-methyl-6-(1-piperazinyl)-2-propyl- 2H-pyrazolo[3,4-b]pyridine, 4-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)	1.79	-2.81	-49.47	2	5	1	51	260.365	3	↓ MOL2 SDF SMILES Flexibase

12398909

Analogs

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Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-cyclopentyl-4-(difluoromethyl)-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2-cy…

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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)	2.40	-1.92	-51.64	2	5	1	51	322.383	3	↓ MOL2 SDF SMILES Flexibase

12398910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-pyrazolo[3,4-b]pyridine, 2-ethyl-4-methyl-6-(1-piperazinyl)- 2H-pyrazolo[3,4-b]pyridine, 2-et…

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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)	1.29	5.36	-49.84	2	5	1	51	246.338	2	↓ MOL2 SDF SMILES Flexibase

12398911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-ethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-ethyl-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)	1.70	-2.08	-53.51	3	5	1	62	314.335	3	↓ MOL2 SDF SMILES Flexibase

12398912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-ethyl-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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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)	1.57	-2.68	-55.31	3	5	1	62	310.372	3	↓ MOL2 SDF SMILES Flexibase

12398913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-methyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-methyl-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)	1.33	-2.13	-53.96	3	5	1	62	300.308	2	↓ MOL2 SDF SMILES Flexibase

12398914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-cyclopentyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-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)	2.73	-2.4	-52.19	3	5	1	62	354.4	3	↓ MOL2 SDF SMILES Flexibase

12398915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-(1-methylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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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)	1.71	-2.67	-54.18	3	5	1	62	310.372	3	↓ MOL2 SDF SMILES Flexibase

12398916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[3-methyl-2-propyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[3-methyl-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)	2.43	-2.24	-53.29	3	5	1	62	342.389	4	↓ MOL2 SDF SMILES Flexibase

12398917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2,3-dimethyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2,3-dimethy…

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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)	1.55	-2.39	-54.08	3	5	1	62	314.335	2	↓ MOL2 SDF SMILES Flexibase

12398918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-(2,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidinamine, 1-(2,4-dimethy…

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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)	0.88	4.13	-56.11	3	5	1	62	246.338	1	↓ MOL2 SDF SMILES Flexibase

12398919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-butyl-4-(difluoromethyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-butyl-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)	2.63	-2.49	-54.86	3	5	1	62	338.426	5	↓ MOL2 SDF SMILES Flexibase

12398920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-(2,2-difluoroethyl)-3,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-(2,2-difl…

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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)	1.67	-2.78	-58.8	3	5	1	62	310.372	3	↓ MOL2 SDF SMILES Flexibase

12398921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[2-(2-methylpropyl)-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[2-(2-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)	2.45	-1.56	-52.36	3	5	1	62	342.389	4	↓ MOL2 SDF SMILES Flexibase

12398922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-(2-butyl-3,4-dimethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)- 4-piperidinamine, 1-(2-butyl-3,4…

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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)	2.54	-3.81	-55.73	3	5	1	62	302.446	4	↓ MOL2 SDF SMILES Flexibase

12398923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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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)	0.97	-2.88	-55.17	3	5	1	62	282.318	2	↓ MOL2 SDF SMILES Flexibase

12398924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-piperidinamine, 1-[4-(difluoromethyl)-2-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl]- 4-piperidinamine, 1-[4-(difluoro…

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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)	1.35	-2.83	-54.8	3	5	1	62	296.345	3	↓ MOL2 SDF SMILES Flexibase

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