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)	0.61	8.92	-48.23	1	8	1	72	328.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	6.54	-10.96	0	8	0	70	327.392	3	↓ MOL2 SDF SMILES Flexibase

57279588

Analogs

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Popular Name: 2-(4-methylpiperazin-1-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(4-methylpiperazin-1-yl)-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)	0.23	8.03	-48.64	1	8	1	72	314.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	5.66	-11.27	0	8	0	70	313.365	2	↓ MOL2 SDF SMILES Flexibase

57279590

Analogs

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Popular Name: 6-(4-methoxyphenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(4-methoxyphenyl)-2-(methylami…

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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	5.56	-11.28	1	6	0	67	270.292	3	↓ MOL2 SDF SMILES Flexibase

57279592

Analogs

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Popular Name: 6-(4-bromophenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(4-bromophenyl)-2-(methylamino…

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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	6.9	-10.04	1	5	0	58	319.162	2	↓ MOL2 SDF SMILES Flexibase

57279594

Analogs

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Popular Name: 6-(3,5-dimethylphenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(3,5-dimethylphenyl)-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)	2.43	7.6	-10.6	1	5	0	58	268.32	2	↓ MOL2 SDF SMILES Flexibase

57279596

Analogs

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Popular Name: 6-(3-methoxyphenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(3-methoxyphenyl)-2-(methylami…

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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)	1.63	5.57	-14.05	1	6	0	67	270.292	3	↓ MOL2 SDF SMILES Flexibase

57279599

Analogs

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Popular Name: 6-(3,4-dimethylphenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(3,4-dimethylphenyl)-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)	2.43	7.5	-10.87	1	5	0	58	268.32	2	↓ MOL2 SDF SMILES Flexibase

57279600

Analogs

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Popular Name: 6-(3-fluoro-4-methyl-phenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(3-fluoro-4-methyl-phenyl)-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)	2.14	6.99	-8.98	1	5	0	58	272.283	2	↓ MOL2 SDF SMILES Flexibase

57279601

Analogs

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Popular Name: 2-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(methylamino)-6-[4-(trifluorom…

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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	6.05	-11.34	1	6	0	67	324.262	4	↓ MOL2 SDF SMILES Flexibase

57279604

Analogs

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Popular Name: 6-[(4-chlorophenyl)methyl]-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-[(4-chlorophenyl)methyl]-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)	1.98	7.41	-11.9	1	5	0	58	288.738	3	↓ MOL2 SDF SMILES Flexibase

57279606

Analogs

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Popular Name: 6-(4-ethylphenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(4-ethylphenyl)-2-(methylamino…

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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)	2.52	7.72	-10.4	1	5	0	58	268.32	3	↓ MOL2 SDF SMILES Flexibase

57279608

Analogs

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Popular Name: 6-(4-isopropylphenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(4-isopropylphenyl)-2-(methyla…

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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	8.19	-10.27	1	5	0	58	282.347	3	↓ MOL2 SDF SMILES Flexibase

57279609

Analogs

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Popular Name: 6-benzyl-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-benzyl-2-(methylamino)-7H-pyrr…

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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)	1.30	6.89	-11.53	1	5	0	58	254.293	3	↓ MOL2 SDF SMILES Flexibase

57279611

Analogs

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Popular Name: 6-(4-butylphenyl)-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(4-butylphenyl)-2-(methylamino…

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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)	3.46	9.28	-10.31	1	5	0	58	296.374	5	↓ MOL2 SDF SMILES Flexibase

57279614

Analogs

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Popular Name: 6-[(4-fluorophenyl)methyl]-2-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-[(4-fluorophenyl)methyl]-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)	1.47	6.96	-12.63	1	5	0	58	272.283	3	↓ MOL2 SDF SMILES Flexibase

57279616

Analogs

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Popular Name: 2-(methylamino)-6-[[3-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(methylamino)-6-[[3-(trifluoro…

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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)	2.17	7.91	-14.97	1	5	0	58	322.29	4	↓ MOL2 SDF SMILES Flexibase

57279618

Analogs

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Popular Name: 2-(methylamino)-6-phenethyl-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(methylamino)-6-phenethyl-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)	1.71	7.65	-11.33	1	5	0	58	268.32	4	↓ MOL2 SDF SMILES Flexibase

57279620

Analogs

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Popular Name: 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-[2-(4-chlorophenyl)ethyl]-2-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)	3.15	11.24	-12.16	0	5	0	49	342.83	4	↓ MOL2 SDF SMILES Flexibase

57279623

Analogs

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Popular Name: 6-(p-tolyl)-2-pyrrolidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(p-tolyl)-2-pyrrolidin-1-yl-7H…

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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)	2.81	10.02	-10.96	0	5	0	49	294.358	2	↓ MOL2 SDF SMILES Flexibase

57279624

Analogs

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Popular Name: 6-(3,5-dimethylphenyl)-2-pyrrolidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(3,5-dimethylphenyl)-2-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)	3.19	10.67	-10.97	0	5	0	49	308.385	2	↓ MOL2 SDF SMILES Flexibase

57279626

Analogs

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Popular Name: 6-(3-fluorophenyl)-2-pyrrolidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(3-fluorophenyl)-2-pyrrolidin-…

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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	9.41	-9.23	0	5	0	49	298.321	2	↓ MOL2 SDF SMILES Flexibase

57279627

Analogs

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Popular Name: 6-(3,4-dimethylphenyl)-2-pyrrolidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(3,4-dimethylphenyl)-2-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)	3.19	10.57	-11.21	0	5	0	49	308.385	2	↓ MOL2 SDF SMILES Flexibase

57279629

Analogs

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Popular Name: 6-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-[(4-fluorophenyl)methyl]-2-pyr…

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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)	2.23	10.03	-13.03	0	5	0	49	312.348	3	↓ MOL2 SDF SMILES Flexibase

57279631

Analogs

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Popular Name: 6-cyclohexyl-2-(ethylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-cyclohexyl-2-(ethylamino)-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)	2.19	7.18	-9.74	1	5	0	58	260.341	3	↓ MOL2 SDF SMILES Flexibase

57279632

Analogs

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Popular Name: 6-cyclopentyl-2-(ethylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-cyclopentyl-2-(ethylamino)-7H-…

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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)	1.68	6.55	-9.97	1	5	0	58	246.314	3	↓ MOL2 SDF SMILES Flexibase

57279635

Analogs

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Popular Name: 2-(ethylamino)-6-(4-fluorophenyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(ethylamino)-6-(4-fluorophenyl…

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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)	2.14	7.16	-10.06	1	5	0	58	272.283	3	↓ MOL2 SDF SMILES Flexibase

57279636

Analogs

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Popular Name: 2-(ethylamino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(ethylamino)-6-(3-methoxypheny…

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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	6.4	-13.44	1	6	0	67	284.319	4	↓ MOL2 SDF SMILES Flexibase

57279639

Analogs

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Popular Name: 6-(3,4-dimethylphenyl)-2-(ethylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(3,4-dimethylphenyl)-2-(ethyla…

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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)	2.80	8.31	-10.28	1	5	0	58	282.347	3	↓ MOL2 SDF SMILES Flexibase

57279641

Analogs

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Popular Name: 2-(ethylamino)-6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(ethylamino)-6-[4-(trifluorome…

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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)	2.95	6.88	-10.77	1	6	0	67	338.289	5	↓ MOL2 SDF SMILES Flexibase

57279643

Analogs

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Popular Name: 6-(4-chlorophenyl)-2-(ethylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(4-chlorophenyl)-2-(ethylamino…

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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)	2.65	7.62	-9.5	1	5	0	58	288.738	3	↓ MOL2 SDF SMILES Flexibase

57279645

Analogs

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Popular Name: 2-(ethylamino)-6-(4-ethylphenyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(ethylamino)-6-(4-ethylphenyl)…

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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)	2.89	8.55	-9.89	1	5	0	58	282.347	4	↓ MOL2 SDF SMILES Flexibase

57279646

Analogs

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Popular Name: 2-(ethylamino)-6-(4-isopropylphenyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(ethylamino)-6-(4-isopropylphe…

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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)	3.49	9.02	-9.72	1	5	0	58	296.374	4	↓ MOL2 SDF SMILES Flexibase

57279648

Analogs

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Popular Name: 6-(4-butylphenyl)-2-(ethylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one 6-(4-butylphenyl)-2-(ethylamino)…

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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)	3.84	10.11	-9.73	1	5	0	58	310.401	6	↓ MOL2 SDF SMILES Flexibase

57279650

Analogs

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Popular Name: 2-(ethylamino)-6-(1-isopropylpyrazol-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one 2-(ethylamino)-6-(1-isopropylpyr…

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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	6.31	-10.69	1	7	0	76	286.339	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 170858
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 170858 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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