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ZINC Item

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21528238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]acetyl]amino]-N-[(4-methoxyph 4-[[2-[(9aR)-1,4-dioxo-3,6,7,8,9…

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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)	1.59	6.56	-21.91	2	9	0	108	464.522	7	↓ MOL2 SDF SMILES Flexibase

21528240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]acetyl]amino]-N-[(4-methoxyph 4-[[2-[(9aS)-1,4-dioxo-3,6,7,8,9…

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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)	1.59	6.77	-21.93	2	9	0	108	464.522	7	↓ MOL2 SDF SMILES Flexibase

21528242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-(3-indolin-1-yl-3-oxo-propyl)-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazine-1,4-dione (9aR)-2-(3-indolin-1-yl-3-oxo-pr…

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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)	0.41	7.52	-15.49	0	6	0	61	341.411	3	↓ MOL2 SDF SMILES Flexibase

21528243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-2-(3-indolin-1-yl-3-oxo-propyl)-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazine-1,4-dione (9aS)-2-(3-indolin-1-yl-3-oxo-pr…

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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)	0.41	7.51	-12.99	0	6	0	61	341.411	3	↓ MOL2 SDF SMILES Flexibase

21528248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]-N-[2-(1-cyclohexenyl)ethyl]propa 3-[(9aR)-1,4-dioxo-3,6,7,8,9,9a-…

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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)	1.53	6.64	-17.45	1	6	0	70	347.459	6	↓ MOL2 SDF SMILES Flexibase

21528250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]-N-[2-(1-cyclohexenyl)ethyl]propa 3-[(9aS)-1,4-dioxo-3,6,7,8,9,9a-…

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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)	1.53	6.64	-17.39	1	6	0	70	347.459	6	↓ MOL2 SDF SMILES Flexibase

21528252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-[3-(trifluoromethyl)ph 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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	9.75	-22.03	1	6	0	70	445.441	5	↓ MOL2 SDF SMILES Flexibase

21528254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-[3-(trifluoromethyl)ph 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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	9.52	-16.38	1	6	0	70	445.441	5	↓ MOL2 SDF SMILES Flexibase

21528255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(5-chloro-2,4-dimethox 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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)	2.71	8.09	-20.61	1	8	0	88	471.941	6	↓ MOL2 SDF SMILES Flexibase

21528257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(5-chloro-2,4-dimethox 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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)	2.71	7.86	-19.86	1	8	0	88	471.941	6	↓ MOL2 SDF SMILES Flexibase

21528259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(4-bromo-2-fluoro-phen 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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)	2.96	9.48	-13.19	1	6	0	70	474.33	4	↓ MOL2 SDF SMILES Flexibase

21528260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(4-bromo-2-fluoro-phen 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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)	2.96	9.27	-14.58	1	6	0	70	474.33	4	↓ MOL2 SDF SMILES Flexibase

21528262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(2-diethylaminoethyl)b 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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)	1.15	8.49	-48.27	2	7	1	74	401.531	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	6.28	-15.45	1	7	0	73	400.523	8	↓ MOL2 SDF SMILES Flexibase

21528263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(2-diethylaminoethyl)b 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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)	1.15	8.42	-51.81	2	7	1	74	401.531	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	6.11	-18.73	1	7	0	73	400.523	8	↓ MOL2 SDF SMILES Flexibase

21528265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(3-morpholinopropyl)be 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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)	0.51	5.15	-20.03	1	8	0	82	428.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	7.48	-57.83	2	8	1	83	429.541	7	↓ MOL2 SDF SMILES Flexibase

21528267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(3-morpholinopropyl)be 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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)	0.51	4.94	-16.82	1	8	0	82	428.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	7.27	-54.39	2	8	1	83	429.541	7	↓ MOL2 SDF SMILES Flexibase

21528269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-isopentyl-benzamide 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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)	2.02	7.7	-14.98	1	6	0	70	371.481	6	↓ MOL2 SDF SMILES Flexibase

21528271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-isopentyl-benzamide 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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)	2.02	7.91	-18.26	1	6	0	70	371.481	6	↓ MOL2 SDF SMILES Flexibase

21528273

Analogs

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Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(4-bromo-3-methyl-phen 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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)	3.25	10	-18.78	1	6	0	70	470.367	4	↓ MOL2 SDF SMILES Flexibase

21528274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(4-bromo-3-methyl-phen 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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)	3.25	9.78	-17.51	1	6	0	70	470.367	4	↓ MOL2 SDF SMILES Flexibase

21528276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-[2-(1-cyclohexenyl)eth 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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)	2.74	9.87	-18.65	1	6	0	70	409.53	6	↓ MOL2 SDF SMILES Flexibase

21528278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-[2-(1-cyclohexenyl)eth 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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)	2.74	9.66	-15.42	1	6	0	70	409.53	6	↓ MOL2 SDF SMILES Flexibase

21528279

Analogs

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Popular Name: N-(4-acetamidophenyl)-4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]ben N-(4-acetamidophenyl)-4-[[(9aR)-…

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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)	1.28	7.67	-24.74	2	8	0	99	434.496	5	↓ MOL2 SDF SMILES Flexibase

21528281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]ben N-(4-acetamidophenyl)-4-[[(9aS)-…

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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)	1.28	7.43	-24.33	2	8	0	99	434.496	5	↓ MOL2 SDF SMILES Flexibase

21528283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-[2-(dipropylamino)ethy 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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	10.01	-49.78	2	7	1	74	429.585	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	7.78	-15.19	1	7	0	73	428.577	10	↓ MOL2 SDF SMILES Flexibase

21528284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-[2-(dipropylamino)ethy 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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	9.89	-53.39	2	7	1	74	429.585	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	7.6	-18.55	1	7	0	73	428.577	10	↓ MOL2 SDF SMILES Flexibase

60119615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R,9aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-N-[ (2R)-2-[(3R,9aR)-3-(cyclohexylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.40	17.46	-14.93	1	8	0	103	632.805	11	↓ MOL2 SDF SMILES Flexibase

60119618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R,9aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-N-[ (2S)-2-[(3R,9aR)-3-(cyclohexylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.40	18.81	-21.21	1	8	0	103	632.805	11	↓ MOL2 SDF SMILES Flexibase

60119620

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Popular Name: (2R)-2-[(3S,9aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-N-[ (2R)-2-[(3S,9aR)-3-(cyclohexylme…

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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)	6.40	18.73	-23.07	1	8	0	103	632.805	11	↓ MOL2 SDF SMILES Flexibase

60119622

Analogs

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Popular Name: (2S)-2-[(3S,9aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-N-[ (2S)-2-[(3S,9aR)-3-(cyclohexylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.40	18.42	-18.68	1	8	0	103	632.805	11	↓ MOL2 SDF SMILES Flexibase

60119624

Analogs

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Popular Name: (2R)-2-[(3R,9aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-2-( (2R)-2-[(3R,9aR)-3-(cyclohexylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	11.33	-14.56	2	8	0	114	542.68	8	↓ MOL2 SDF SMILES Flexibase

60119626

Analogs

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Popular Name: (2S)-2-[(3R,9aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-2-( (2S)-2-[(3R,9aR)-3-(cyclohexylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	12.66	-20.72	2	8	0	114	542.68	8	↓ MOL2 SDF SMILES Flexibase

60119629

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Popular Name: (2R)-2-[(3S,9aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-2-( (2R)-2-[(3S,9aR)-3-(cyclohexylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	12.59	-22.85	2	8	0	114	542.68	8	↓ MOL2 SDF SMILES Flexibase

60119631

Analogs

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Popular Name: (2S)-2-[(3S,9aR)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-2-( (2S)-2-[(3S,9aR)-3-(cyclohexylme…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	12.29	-18.12	2	8	0	114	542.68	8	↓ MOL2 SDF SMILES Flexibase

65491677

Analogs

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Popular Name: (8R,9aS)-2-(1-benzyl-4-piperidyl)-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (8R,9aS)-2-(1-benzyl-4-piperidyl…

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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	5.95	-48.91	2	6	1	65	358.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	3.73	-13.05	1	6	0	64	357.454	3	↓ MOL2 SDF SMILES Flexibase

65492985

Analogs

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Popular Name: (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyra (8R,9aS)-2-[2-(3,4-dihydro-2H-qu…

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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)	0.49	5.09	-14.4	1	6	0	64	343.427	3	↓ MOL2 SDF SMILES Flexibase

65493617

Analogs

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Popular Name: (8R,9aS)-8-hydroxy-2-[[5-methyl-2-(trifluoromethyl)-3-furyl]methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2 (8R,9aS)-8-hydroxy-2-[[5-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)	-0.04	3.57	-13.67	1	6	0	74	346.305	3	↓ MOL2 SDF SMILES Flexibase

65501460

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Popular Name: (8R,9aS)-2-(2,2-diphenylethyl)-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (8R,9aS)-2-(2,2-diphenylethyl)-8…

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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)	1.44	7.08	-11.22	1	5	0	61	364.445	4	↓ MOL2 SDF SMILES Flexibase

65526379

Analogs

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Popular Name: (8R,9aS)-2-[[1-(ethoxymethyl)cyclobutyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin (8R,9aS)-2-[[1-(ethoxymethyl)cyc…

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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)	-0.64	3.33	-12.03	1	6	0	70	310.394	5	↓ MOL2 SDF SMILES Flexibase

65526483

Analogs

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Popular Name: (8R,9aS)-8-hydroxy-2-[3-(2-methoxyphenyl)propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dio (8R,9aS)-8-hydroxy-2-[3-(2-metho…

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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	4.18	-14.96	1	6	0	70	332.4	5	↓ MOL2 SDF SMILES Flexibase

65527625

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Popular Name: (8R,9aS)-2-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-d (8R,9aS)-2-[(3,5-dimethoxyphenyl…

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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	1.89	-16.94	1	7	0	79	334.372	4	↓ MOL2 SDF SMILES Flexibase

65527737

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Popular Name: (8R,9aS)-2-(2-allyl-2-hydroxy-pent-4-enyl)-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4 (8R,9aS)-2-(2-allyl-2-hydroxy-pe…

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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)	-0.49	1.21	-10.12	2	6	0	81	308.378	6	↓ MOL2 SDF SMILES Flexibase

65530189

Analogs

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Popular Name: (8R,9aS)-2-[(2,6-difluoro-3-methyl-phenyl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyraz (8R,9aS)-2-[(2,6-difluoro-3-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)	0.28	3.89	-14.03	1	5	0	61	324.327	2	↓ MOL2 SDF SMILES Flexibase

65531073

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Popular Name: (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a (8R,9aS)-2-[[2-fluoro-4-(trifluo…

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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)	0.64	4.27	-16.74	1	5	0	61	360.307	3	↓ MOL2 SDF SMILES Flexibase

65531650

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Popular Name: (8R,9aS)-2-(2-furylmethyl)-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (8R,9aS)-2-(2-furylmethyl)-8-hyd…

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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	1.4	-16.48	1	6	0	74	264.281	2	↓ MOL2 SDF SMILES Flexibase

65531929

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Popular Name: (8R,9aS)-8-hydroxy-2-(2-phenoxyethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (8R,9aS)-8-hydroxy-2-(2-phenoxye…

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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)	-0.06	2.94	-14.17	1	6	0	70	304.346	4	↓ MOL2 SDF SMILES Flexibase

67965819

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Popular Name: (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (8R,9aS)-8-hydroxy-2-(1H-indol-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)	0.12	3.22	-15.3	2	6	0	77	313.357	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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