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ZINC Item

Suppliers, Protomers, & Similar Substances

71589490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-8-[[2-(2-fluoro-5-methoxy-phenyl)-5-methyl-oxazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-2H-pyraz (9aS)-8-[[2-(2-fluoro-5-methoxy-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	0.03	-16.26	1	7	0	71	374.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	2.29	-41.67	2	7	1	72	375.424	4	↓ MOL2 SDF SMILES Flexibase

54956950

Analogs

37800596
37800605
37800917
37800968
37806194

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one 2-methylhexahydro-2H-pyrazino[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)	-1.16	-0.13	-41.99	2	4	1	40	170.236	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.16	-1.49	-7.36	1	4	0	36	169.228	0	↓ MOL2 SDF SMILES Flexibase

54956952

Analogs

37800596
37800605
37800917
37800968
37806194

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one 2-methylhexahydro-2H-pyrazino[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)	-1.16	-0.13	-41.95	2	4	1	40	170.236	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.16	-1.5	-7.13	1	4	0	36	169.228	0	↓ MOL2 SDF SMILES Flexibase

65491974

Analogs

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Popular Name: (9aS)-8-(2-isopropylpyrimidine-4-carbonyl)-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aS)-8-(2-isopropylpyrimidine-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)	-0.32	1.86	-13.28	1	7	0	78	303.366	2	↓ MOL2 SDF SMILES Flexibase

65491977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-(2-isopropylpyrimidine-4-carbonyl)-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aR)-8-(2-isopropylpyrimidine-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)	-0.32	1.87	-13.31	1	7	0	78	303.366	2	↓ MOL2 SDF SMILES Flexibase

65493388

Analogs

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Popular Name: (9aS)-8-[[3-(2-pyridylmethoxy)phenyl]methyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aS)-8-[[3-(2-pyridylmethoxy)ph…

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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)	1.04	2.99	-11.08	1	6	0	58	352.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.26	-42.3	2	6	1	59	353.446	5	↓ MOL2 SDF SMILES Flexibase

65493800

Analogs

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Popular Name: (9aS)-8-(3-ethylisoxazole-5-carbonyl)-2-methyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one (9aS)-8-(3-ethylisoxazole-5-carb…

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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)	-0.02	2.46	-12.65	0	7	0	70	292.339	2	↓ MOL2 SDF SMILES Flexibase

65493802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-(3-ethylisoxazole-5-carbonyl)-2-methyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one (9aR)-8-(3-ethylisoxazole-5-carb…

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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)	-0.02	2.34	-12.64	0	7	0	70	292.339	2	↓ MOL2 SDF SMILES Flexibase

65493871

Analogs

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Popular Name: (9aS)-8-[2-(o-tolylsulfanyl)acetyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aS)-8-[2-(o-tolylsulfanyl)acet…

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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	3.92	-18.09	1	5	0	53	319.43	3	↓ MOL2 SDF SMILES Flexibase

65493874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-[2-(o-tolylsulfanyl)acetyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aR)-8-[2-(o-tolylsulfanyl)acet…

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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	3.94	-18.07	1	5	0	53	319.43	3	↓ MOL2 SDF SMILES Flexibase

65494359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-8-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-3,4,6,7,9,9a-hexahydro-2H-pyr (9aS)-8-[1-methyl-3-(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)	1.11	1.84	-18.75	1	7	0	70	387.387	2	↓ MOL2 SDF SMILES Flexibase

65494363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-3,4,6,7,9,9a-hexahydro-2H-pyr (9aR)-8-[1-methyl-3-(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)	1.11	1.94	-18.16	1	7	0	70	387.387	2	↓ MOL2 SDF SMILES Flexibase

65494809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-methyl-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin (9aR)-8-methyl-2-[[4-(pyrazol-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)	0.88	5.07	-11.59	0	6	0	45	339.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	7.34	-40.87	1	6	1	46	340.451	4	↓ MOL2 SDF SMILES Flexibase

65495621

Analogs

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Popular Name: (9aS)-8-[1-(4-fluorophenyl)-3,5-dimethyl-pyrazole-4-carbonyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2 (9aS)-8-[1-(4-fluorophenyl)-3,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.01	4.25	-15.98	1	7	0	70	371.416	2	↓ MOL2 SDF SMILES Flexibase

65495625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-[1-(4-fluorophenyl)-3,5-dimethyl-pyrazole-4-carbonyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2 (9aR)-8-[1-(4-fluorophenyl)-3,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.01	4.28	-16.08	1	7	0	70	371.416	2	↓ MOL2 SDF SMILES Flexibase

65495635

Analogs

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Popular Name: 6-[(9aS)-2-methyl-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonyl]-1,3-dimethyl-pyrim 6-[(9aS)-2-methyl-1-oxo-3,4,6,7,…

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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)	-1.77	1.93	-14.61	0	9	0	88	335.364	1	↓ MOL2 SDF SMILES Flexibase

65495642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-2-methyl-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonyl]-1,3-dimethyl-pyrim 6-[(9aR)-2-methyl-1-oxo-3,4,6,7,…

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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)	-1.77	1.95	-15.77	0	9	0	88	335.364	1	↓ MOL2 SDF SMILES Flexibase

65496807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1- (9aS)-8-[1-(2-fluorophenyl)cyclo…

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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)	0.67	3.65	-20.81	1	5	0	53	317.364	2	↓ MOL2 SDF SMILES Flexibase

65496813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1- (9aR)-8-[1-(2-fluorophenyl)cyclo…

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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)	0.67	3.67	-21.25	1	5	0	53	317.364	2	↓ MOL2 SDF SMILES Flexibase

65496955

Analogs

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Popular Name: (9aS)-8-[[4-(1-piperidylmethyl)-2-thienyl]methyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1 (9aS)-8-[[4-(1-piperidylmethyl)-…

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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)	1.13	4.35	-41.55	2	5	1	40	349.524	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	2.12	-7.39	1	5	0	39	348.516	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	6.62	-94.78	3	5	2	41	350.532	4	↓ MOL2 SDF SMILES Flexibase

65497101

Analogs

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Popular Name: (9aR)-8-methyl-2-(thiazole-4-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aR)-8-methyl-2-(thiazole-4-car…

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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)	-0.36	1.61	-17.02	0	6	0	57	280.353	1	↓ MOL2 SDF SMILES Flexibase

65497107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-8-methyl-2-(thiazole-4-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aS)-8-methyl-2-(thiazole-4-car…

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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)	-0.36	1.61	-17.29	0	6	0	57	280.353	1	↓ MOL2 SDF SMILES Flexibase

65497703

Analogs

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Popular Name: (9aS)-8-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1 (9aS)-8-[3-[(5-methyl-1,3,4-thia…

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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)	-0.57	1.2	-23.05	1	7	0	78	341.462	4	↓ MOL2 SDF SMILES Flexibase

65497708

Analogs

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Popular Name: (9aR)-8-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1 (9aR)-8-[3-[(5-methyl-1,3,4-thia…

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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)	-0.57	1.22	-23.05	1	7	0	78	341.462	4	↓ MOL2 SDF SMILES Flexibase

65499355

Analogs

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Popular Name: (9aS)-8-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1 (9aS)-8-[3-(2,3-dihydro-1,4-benz…

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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)	0.35	3.25	-18.54	1	7	0	71	377.466	4	↓ MOL2 SDF SMILES Flexibase

65499361

Analogs

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Popular Name: (9aR)-8-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1 (9aR)-8-[3-(2,3-dihydro-1,4-benz…

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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)	0.35	3.27	-18.53	1	7	0	71	377.466	4	↓ MOL2 SDF SMILES Flexibase

65501485

Analogs

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Popular Name: (9aR)-2-(3-hydroxypropanoyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aR)-2-(3-hydroxypropanoyl)-8-m…

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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)	-1.61	-1.48	-15.58	1	6	0	64	241.291	2	↓ MOL2 SDF SMILES Flexibase

65501489

Analogs

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Popular Name: (9aS)-2-(3-hydroxypropanoyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aS)-2-(3-hydroxypropanoyl)-8-m…

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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)	-1.61	-1.46	-15.56	1	6	0	64	241.291	2	↓ MOL2 SDF SMILES Flexibase

65502213

Analogs

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Popular Name: (9aS)-8-(5-methoxyfuran-2-carbonyl)-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aS)-8-(5-methoxyfuran-2-carbon…

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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)	-0.34	0.52	-14	1	7	0	75	279.296	2	↓ MOL2 SDF SMILES Flexibase

65502219

Analogs

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Popular Name: (9aR)-8-(5-methoxyfuran-2-carbonyl)-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aR)-8-(5-methoxyfuran-2-carbon…

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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)	-0.34	0.41	-14.06	1	7	0	75	279.296	2	↓ MOL2 SDF SMILES Flexibase

65505296

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Popular Name: (9aS)-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazi (9aS)-8-[3-(3-phenyl-1,2,4-oxadi…

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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)	0.69	2.13	-18.17	1	8	0	92	355.398	4	↓ MOL2 SDF SMILES Flexibase

65505301

Analogs

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Popular Name: (9aR)-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazi (9aR)-8-[3-(3-phenyl-1,2,4-oxadi…

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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)	0.69	2.15	-18.17	1	8	0	92	355.398	4	↓ MOL2 SDF SMILES Flexibase

65505487

Analogs

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Popular Name: (9aS)-8-(methylBLAHcarbonyl)-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aS)-8-(methylBLAHcarbonyl)-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)	-0.33	0.86	-17.2	1	8	0	92	355.398	1	↓ MOL2 SDF SMILES Flexibase

65505492

Analogs

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Popular Name: (9aR)-8-(methylBLAHcarbonyl)-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aR)-8-(methylBLAHcarbonyl)-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)	-0.33	0.89	-17.9	1	8	0	92	355.398	1	↓ MOL2 SDF SMILES Flexibase

65505590

Analogs

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Popular Name: (9aR)-8-methyl-2-[4-(trifluoromethyl)-2-pyridyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aR)-8-methyl-2-[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)	1.08	4.74	-10.65	0	5	0	40	314.311	2	↓ MOL2 SDF SMILES Flexibase

65506054

Analogs

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Popular Name: N-[4-[2-[(9aS)-1-oxo-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-yl]-2-oxo-ethoxy]phenyl]prop N-[4-[2-[(9aS)-1-oxo-3,4,6,7,9,9…

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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)	0.25	2.46	-24	2	8	0	91	360.414	5	↓ MOL2 SDF SMILES Flexibase

65506057

Analogs

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Popular Name: N-[4-[2-[(9aR)-1-oxo-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-yl]-2-oxo-ethoxy]phenyl]prop N-[4-[2-[(9aR)-1-oxo-3,4,6,7,9,9…

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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)	0.25	2.48	-23.9	2	8	0	91	360.414	5	↓ MOL2 SDF SMILES Flexibase

65506120

Analogs

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Popular Name: (9aS)-8-[(3-benzyloxyphenyl)methyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aS)-8-[(3-benzyloxyphenyl)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)	2.21	4.7	-10.52	1	5	0	45	351.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	6.96	-40.36	2	5	1	46	352.458	5	↓ MOL2 SDF SMILES Flexibase

65506375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-(3-chloro-2-pyridyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aR)-2-(3-chloro-2-pyridyl)-8-m…

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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)	0.86	4.26	-10.65	0	5	0	40	280.759	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	4.73	-36.47	1	5	1	41	281.767	1	↓ MOL2 SDF SMILES Flexibase

65507017

Analogs

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Popular Name: (9aR)-2-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyra (9aR)-2-[[1-(2-methoxyethyl)imid…

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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)	-1.02	2.22	-34.9	1	7	1	55	308.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	1.79	-10.01	0	7	0	54	307.398	5	↓ MOL2 SDF SMILES Flexibase

65507195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1 (9aS)-8-[(2-ethyl-1,2,4-triazol-…

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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)	-1.16	2.58	-10.38	0	7	0	58	278.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.16	3.02	-36.6	1	7	1	59	279.368	3	↓ MOL2 SDF SMILES Flexibase

65507454

Analogs

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Popular Name: (9aR)-8-methyl-2-(4-phenoxybutanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aR)-8-methyl-2-(4-phenoxybutan…

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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)	0.98	5.23	-20.57	0	6	0	53	331.416	5	↓ MOL2 SDF SMILES Flexibase

65507456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-8-methyl-2-(4-phenoxybutanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aS)-8-methyl-2-(4-phenoxybutan…

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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)	0.98	5.25	-20.54	0	6	0	53	331.416	5	↓ MOL2 SDF SMILES Flexibase

65507846

Analogs

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Popular Name: (9aS)-8-[3-(4-methylthiazol-5-yl)propanoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aS)-8-[3-(4-methylthiazol-5-yl…

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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)	-0.02	1.43	-16.83	1	6	0	66	308.407	3	↓ MOL2 SDF SMILES Flexibase

65507848

Analogs

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Popular Name: (9aR)-8-[3-(4-methylthiazol-5-yl)propanoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aR)-8-[3-(4-methylthiazol-5-yl…

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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)	-0.02	1.45	-16.76	1	6	0	66	308.407	3	↓ MOL2 SDF SMILES Flexibase

65508161

Analogs

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Popular Name: (9aR)-2-(4-methoxycyclohexanecarbonyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aR)-2-(4-methoxycyclohexanecar…

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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	2.97	-19.21	0	6	0	53	309.41	2	↓ MOL2 SDF SMILES Flexibase

65508163

Analogs

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Popular Name: (9aS)-2-(4-methoxycyclohexanecarbonyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (9aS)-2-(4-methoxycyclohexanecar…

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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	2.99	-11.16	0	6	0	53	309.41	2	↓ MOL2 SDF SMILES Flexibase

65508207

Analogs

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Popular Name: (9aS)-8-[4-(4-methylpiperazin-1-yl)benzoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aS)-8-[4-(4-methylpiperazin-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)	-0.26	4.02	-56.83	2	7	1	60	358.466	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	1.65	-16.93	1	7	0	59	357.458	2	↓ MOL2 SDF SMILES Flexibase

65508209

Analogs

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Popular Name: (9aR)-8-[4-(4-methylpiperazin-1-yl)benzoyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1-one (9aR)-8-[4-(4-methylpiperazin-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)	-0.26	4.06	-56.7	2	7	1	60	358.466	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	1.65	-17.05	1	7	0	59	357.458	2	↓ MOL2 SDF SMILES Flexibase

65508543

Analogs

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Popular Name: (9aS)-8-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-3,4,6,7,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-1- (9aS)-8-[[1-(benzenesulfonyl)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)	0.72	1.58	-14.49	1	7	0	75	374.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	3.76	-39.93	2	7	1	76	375.474	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66563
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 66563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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