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ZINC Item

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35622591

Analogs

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Popular Name: (2S)-2-[(4R)-1-methyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoic (2S)-2-[(4R)-1-methyl-4-(m-tolyl…

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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	7.95	-57.65	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622593

Analogs

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Popular Name: (2S)-2-[(4S)-1-methyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoic (2S)-2-[(4S)-1-methyl-4-(m-tolyl…

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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	7.95	-57.59	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622595

Analogs

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Popular Name: (2R)-2-[(4R)-1-methyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoic (2R)-2-[(4R)-1-methyl-4-(m-tolyl…

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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	7.99	-57.19	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622597

Analogs

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Popular Name: (2R)-2-[(4S)-1-methyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoic (2R)-2-[(4S)-1-methyl-4-(m-tolyl…

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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	7.99	-57.33	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622629

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2S)-2-[(4S)-1-ethyl-4-(4-fluoro…

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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)	2.86	8.33	-22.97	2	7	0	82	402.47	6	↓ MOL2 SDF SMILES Flexibase

35622632

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2S)-2-[(4R)-1-ethyl-4-(4-fluoro…

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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)	2.86	8.34	-22.18	2	7	0	82	402.47	6	↓ MOL2 SDF SMILES Flexibase

35622634

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2R)-2-[(4S)-1-ethyl-4-(4-fluoro…

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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)	2.86	8.33	-22.46	2	7	0	82	402.47	6	↓ MOL2 SDF SMILES Flexibase

35622636

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2R)-2-[(4R)-1-ethyl-4-(4-fluoro…

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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)	2.86	8.34	-23.11	2	7	0	82	402.47	6	↓ MOL2 SDF SMILES Flexibase

35635603

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-3-[(4S)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]p N-(2-dimethylaminoethyl)-3-[(4S)…

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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	7.29	-54.17	3	8	1	86	418.493	8	↓ MOL2 SDF SMILES Flexibase

35635605

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-3-[(4R)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]p N-(2-dimethylaminoethyl)-3-[(4R)…

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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	7.3	-55.13	3	8	1	86	418.493	8	↓ MOL2 SDF SMILES Flexibase

35635616

Analogs

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Popular Name: 2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-isobutyl-acetamide 2-[(4S)-1-ethyl-2,5-dioxo-4-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)	2.87	7.06	-20.73	2	7	0	82	370.453	6	↓ MOL2 SDF SMILES Flexibase

35635618

Analogs

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Popular Name: 2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-isobutyl-acetamide 2-[(4R)-1-ethyl-2,5-dioxo-4-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)	2.87	7.07	-20.25	2	7	0	82	370.453	6	↓ MOL2 SDF SMILES Flexibase

35635632

Analogs

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Popular Name: 3-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N- 3-[(4R)-4-(2-chlorophenyl)-1-eth…

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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)	2.77	8.68	-18.79	1	7	0	73	404.898	6	↓ MOL2 SDF SMILES Flexibase

35635634

Analogs

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Popular Name: 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N- 3-[(4S)-4-(2-chlorophenyl)-1-eth…

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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)	2.77	8.1	-20.41	1	7	0	73	404.898	6	↓ MOL2 SDF SMILES Flexibase

35635873

Analogs

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Popular Name: (2R)-N-isobutyl-2-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]prop (2R)-N-isobutyl-2-[(4S)-1-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)	2.33	7.33	-23.21	2	7	0	82	370.453	5	↓ MOL2 SDF SMILES Flexibase

35635875

Analogs

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Popular Name: (2S)-N-isobutyl-2-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]prop (2S)-N-isobutyl-2-[(4S)-1-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)	2.33	7.33	-23.59	2	7	0	82	370.453	5	↓ MOL2 SDF SMILES Flexibase

35635877

Analogs

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Popular Name: (2R)-N-isobutyl-2-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]prop (2R)-N-isobutyl-2-[(4R)-1-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)	2.33	7.34	-23.45	2	7	0	82	370.453	5	↓ MOL2 SDF SMILES Flexibase

35635879

Analogs

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Popular Name: (2S)-N-isobutyl-2-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]prop (2S)-N-isobutyl-2-[(4R)-1-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)	2.33	7.34	-23.38	2	7	0	82	370.453	5	↓ MOL2 SDF SMILES Flexibase

35635908

Analogs

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Popular Name: (2S)-N-isobutyl-4-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2S)-N-isobutyl-4-methyl-2-[(4S)…

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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)	3.63	9.1	-22.06	2	7	0	82	412.534	7	↓ MOL2 SDF SMILES Flexibase

35635910

Analogs

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Popular Name: (2R)-N-isobutyl-4-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2R)-N-isobutyl-4-methyl-2-[(4S)…

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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)	3.63	9.74	-22.26	2	7	0	82	412.534	7	↓ MOL2 SDF SMILES Flexibase

35635912

Analogs

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Popular Name: (2S)-N-isobutyl-4-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2S)-N-isobutyl-4-methyl-2-[(4R)…

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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)	3.63	9.11	-21.96	2	7	0	82	412.534	7	↓ MOL2 SDF SMILES Flexibase

35635914

Analogs

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Popular Name: (2R)-N-isobutyl-4-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin- (2R)-N-isobutyl-4-methyl-2-[(4R)…

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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)	3.63	9.76	-22.39	2	7	0	82	412.534	7	↓ MOL2 SDF SMILES Flexibase

35635996

Analogs

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Popular Name: 3-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-meth 3-[(4R)-4-(2-chlorophenyl)-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)	1.76	4.75	-18.3	2	8	0	91	406.87	7	↓ MOL2 SDF SMILES Flexibase

35635998

Analogs

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Popular Name: 3-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-meth 3-[(4S)-4-(2-chlorophenyl)-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)	1.76	4.17	-19.93	2	8	0	91	406.87	7	↓ MOL2 SDF SMILES Flexibase

35636014

Analogs

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Popular Name: 2-[(4S)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N- 2-[(4S)-4-(4-chlorophenyl)-1-eth…

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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)	2.55	8.15	-20.51	1	7	0	73	390.871	5	↓ MOL2 SDF SMILES Flexibase

35636016

Analogs

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Popular Name: 2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N- 2-[(4R)-4-(4-chlorophenyl)-1-eth…

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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)	2.55	8.16	-19.74	1	7	0	73	390.871	5	↓ MOL2 SDF SMILES Flexibase

35636050

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d] N-(2-dimethylaminoethyl)-2-[(4S)…

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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	6.02	-55.93	3	8	1	86	390.439	6	↓ MOL2 SDF SMILES Flexibase

35636052

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d] N-(2-dimethylaminoethyl)-2-[(4R)…

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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	6.03	-55.83	3	8	1	86	390.439	6	↓ MOL2 SDF SMILES Flexibase

35636158

Analogs

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Popular Name: (2S)-N-isobutyl-3-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimid (2S)-N-isobutyl-3-methyl-2-[(4R)…

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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	10.4	-23.48	2	7	0	82	412.534	6	↓ MOL2 SDF SMILES Flexibase

35636160

Analogs

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Popular Name: (2S)-N-isobutyl-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimid (2S)-N-isobutyl-3-methyl-2-[(4S)…

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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	10.4	-23.6	2	7	0	82	412.534	6	↓ MOL2 SDF SMILES Flexibase

35636162

Analogs

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Popular Name: (2R)-N-isobutyl-3-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimid (2R)-N-isobutyl-3-methyl-2-[(4R)…

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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	10.41	-23.72	2	7	0	82	412.534	6	↓ MOL2 SDF SMILES Flexibase

35636164

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Popular Name: (2R)-N-isobutyl-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimid (2R)-N-isobutyl-3-methyl-2-[(4S)…

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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	10.41	-23.58	2	7	0	82	412.534	6	↓ MOL2 SDF SMILES Flexibase

35636174

Analogs

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Popular Name: (2R)-N-ethyl-N,4-dimethyl-2-[(4S)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimi (2R)-N-ethyl-N,4-dimethyl-2-[(4S…

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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)	3.58	10.69	-23.39	1	7	0	73	412.534	6	↓ MOL2 SDF SMILES Flexibase

35636176

Analogs

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Popular Name: (2S)-N-ethyl-N,4-dimethyl-2-[(4S)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimi (2S)-N-ethyl-N,4-dimethyl-2-[(4S…

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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)	3.58	10.81	-24.23	1	7	0	73	412.534	6	↓ MOL2 SDF SMILES Flexibase

35636178

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Popular Name: (2R)-N-ethyl-N,4-dimethyl-2-[(4R)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimi (2R)-N-ethyl-N,4-dimethyl-2-[(4R…

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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)	3.58	10.71	-23.5	1	7	0	73	412.534	6	↓ MOL2 SDF SMILES Flexibase

35636180

Analogs

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Popular Name: (2S)-N-ethyl-N,4-dimethyl-2-[(4R)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimi (2S)-N-ethyl-N,4-dimethyl-2-[(4R…

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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)	3.58	10.82	-24.14	1	7	0	73	412.534	6	↓ MOL2 SDF SMILES Flexibase

35636304

Analogs

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Popular Name: (2R)-N-isobutyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2R)-N-isobutyl-2-[(4S)-1-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)	3.17	7.92	-26.11	2	7	0	82	438.45	6	↓ MOL2 SDF SMILES Flexibase

35636306

Analogs

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Popular Name: (2S)-N-isobutyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2S)-N-isobutyl-2-[(4S)-1-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)	3.17	7.92	-24.2	2	7	0	82	438.45	6	↓ MOL2 SDF SMILES Flexibase

35636307

Analogs

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Popular Name: (2R)-N-isobutyl-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2R)-N-isobutyl-2-[(4R)-1-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)	3.17	7.91	-24.25	2	7	0	82	438.45	6	↓ MOL2 SDF SMILES Flexibase

35636309

Analogs

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Popular Name: (2S)-N-isobutyl-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2S)-N-isobutyl-2-[(4R)-1-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)	3.17	7.91	-26.13	2	7	0	82	438.45	6	↓ MOL2 SDF SMILES Flexibase

35636311

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Popular Name: (2S)-N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrr (2S)-N-(2-methoxyethyl)-2-[(4S)-…

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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)	2.03	5.49	-25.52	2	8	0	91	440.422	7	↓ MOL2 SDF SMILES Flexibase

35636313

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Popular Name: (2R)-N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrr (2R)-N-(2-methoxyethyl)-2-[(4S)-…

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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)	2.03	5.49	-25.6	2	8	0	91	440.422	7	↓ MOL2 SDF SMILES Flexibase

35636314

Analogs

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Popular Name: (2S)-N-(2-methoxyethyl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrr (2S)-N-(2-methoxyethyl)-2-[(4R)-…

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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)	2.03	5.49	-27.12	2	8	0	91	440.422	7	↓ MOL2 SDF SMILES Flexibase

35636316

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Popular Name: (2R)-N-(2-methoxyethyl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrr (2R)-N-(2-methoxyethyl)-2-[(4R)-…

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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)	2.03	5.49	-23.75	2	8	0	91	440.422	7	↓ MOL2 SDF SMILES Flexibase

35636378

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Popular Name: N-ethyl-N-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] N-ethyl-N-methyl-2-[(4S)-1-methy…

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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)	1.94	7.37	-21.91	1	7	0	73	356.426	4	↓ MOL2 SDF SMILES Flexibase

35636380

Analogs

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Popular Name: N-ethyl-N-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] N-ethyl-N-methyl-2-[(4R)-1-methy…

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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)	1.94	7.38	-21.36	1	7	0	73	356.426	4	↓ MOL2 SDF SMILES Flexibase

35636382

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-3-[(4R)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimid N-(2-dimethylaminoethyl)-3-[(4R)…

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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)	1.62	7.03	-54.32	3	8	1	86	400.503	7	↓ MOL2 SDF SMILES Flexibase

35636384

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-3-[(4S)-1-methyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimid N-(2-dimethylaminoethyl)-3-[(4S)…

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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)	1.62	7.03	-54.77	3	8	1	86	400.503	7	↓ MOL2 SDF SMILES Flexibase

35636386

Analogs

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Popular Name: 2-[(4S)-1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] 2-[(4S)-1-ethyl-2,5-dioxo-4-[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)	3.77	8.07	-20.46	2	7	0	82	438.45	7	↓ MOL2 SDF SMILES Flexibase

35636388

Analogs

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Popular Name: 2-[(4R)-1-ethyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] 2-[(4R)-1-ethyl-2,5-dioxo-4-[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)	3.77	8.08	-19.59	2	7	0	82	438.45	7	↓ MOL2 SDF SMILES Flexibase

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