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)	0.23	7.64	-15.29	4	10	0	129	368.401	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	7.89	-34.58	5	10	1	131	369.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	8	-34.86	5	10	1	131	369.409	4	↓ MOL2 SDF SMILES Flexibase

65491450

Analogs

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Popular Name: (9aR)-8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1 (9aR)-8-[4-amino-6-(benzylamino)…

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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	7.64	-15.25	4	10	0	129	368.401	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	7.87	-34.47	5	10	1	131	369.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	7.98	-34.74	5	10	1	131	369.409	4	↓ MOL2 SDF SMILES Flexibase

65491829

Analogs

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Popular Name: (9aS)-N-(2-furylmethyl)-1,4-dioxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide (9aS)-N-(2-furylmethyl)-1,4-diox…

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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)	-0.63	-0.05	-16.44	2	8	0	95	292.295	2	↓ MOL2 SDF SMILES Flexibase

65491832

Analogs

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Popular Name: (9aR)-N-(2-furylmethyl)-1,4-dioxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide (9aR)-N-(2-furylmethyl)-1,4-diox…

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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)	-0.63	-0.05	-15.38	2	8	0	95	292.295	2	↓ MOL2 SDF SMILES Flexibase

65492493

Analogs

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Popular Name: (9aS)-8-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1, (9aS)-8-[(2,2-difluoro-1,3-benzo…

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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)	0.43	0.26	-11.38	1	7	0	71	339.298	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	2.6	-52.54	2	7	1	72	340.306	2	↓ MOL2 SDF SMILES Flexibase

65492496

Analogs

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Popular Name: (9aR)-8-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1, (9aR)-8-[(2,2-difluoro-1,3-benzo…

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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)	0.43	0.58	-15.6	1	7	0	71	339.298	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	2.83	-59.53	2	7	1	72	340.306	2	↓ MOL2 SDF SMILES Flexibase

65492934

Analogs

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Popular Name: (9aR)-2-[[4-(3-hydroxyprop-1-ynyl)-2-thienyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a] (9aR)-2-[[4-(3-hydroxyprop-1-yny…

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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)	-0.45	1.43	-14.01	1	6	0	64	333.413	2	↓ MOL2 SDF SMILES Flexibase

65492937

Analogs

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Popular Name: (9aS)-2-[[4-(3-hydroxyprop-1-ynyl)-2-thienyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a] (9aS)-2-[[4-(3-hydroxyprop-1-yny…

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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)	-0.45	1.44	-14.41	1	6	0	64	333.413	2	↓ MOL2 SDF SMILES Flexibase

65493178

Analogs

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Popular Name: (9aS)-2-methyl-8-(2-methyl-5-propyl-pyrazole-3-carbonyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyraz (9aS)-2-methyl-8-(2-methyl-5-pro…

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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	3.86	-18.11	0	8	0	79	333.392	3	↓ MOL2 SDF SMILES Flexibase

65493179

Analogs

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Popular Name: (9aR)-2-methyl-8-(2-methyl-5-propyl-pyrazole-3-carbonyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyraz (9aR)-2-methyl-8-(2-methyl-5-pro…

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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	3.85	-18.05	0	8	0	79	333.392	3	↓ MOL2 SDF SMILES Flexibase

65494881

Analogs

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Popular Name: (9aS)-8-(2-propylpyridine-4-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aS)-8-(2-propylpyridine-4-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)	-0.70	2.17	-17.46	1	7	0	83	316.361	3	↓ MOL2 SDF SMILES Flexibase

65494885

Analogs

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Popular Name: (9aR)-8-(2-propylpyridine-4-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aR)-8-(2-propylpyridine-4-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)	-0.70	2.21	-16.86	1	7	0	83	316.361	3	↓ MOL2 SDF SMILES Flexibase

65494975

Analogs

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Popular Name: (9aS)-8-(quinoline-3-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aS)-8-(quinoline-3-carbonyl)-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)	-0.94	2.14	-20.94	1	7	0	83	324.34	1	↓ MOL2 SDF SMILES Flexibase

65494980

Analogs

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Popular Name: (9aR)-8-(quinoline-3-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aR)-8-(quinoline-3-carbonyl)-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)	-0.94	2.15	-20.31	1	7	0	83	324.34	1	↓ MOL2 SDF SMILES Flexibase

65498178

Analogs

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Popular Name: (9aS)-8-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-d (9aS)-8-[1-(2-methoxyphenyl)pyra…

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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)	-1.06	2.52	-21.1	1	9	0	97	369.381	3	↓ MOL2 SDF SMILES Flexibase

65498183

Analogs

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Popular Name: (9aR)-8-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-d (9aR)-8-[1-(2-methoxyphenyl)pyra…

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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)	-1.06	2.56	-20.82	1	9	0	97	369.381	3	↓ MOL2 SDF SMILES Flexibase

65498853

Analogs

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Popular Name: ethyl ethyl

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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	0.5	-20.67	2	9	0	108	312.326	5	↓ MOL2 SDF SMILES Flexibase

65498860

Analogs

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Popular Name: ethyl ethyl

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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	0.52	-19.93	2	9	0	108	312.326	5	↓ MOL2 SDF SMILES Flexibase

65501582

Analogs

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Popular Name: (9aS)-8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2 (9aS)-8-[(8-methoxy-3,4-dihydro-…

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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	0.6	-13.52	1	8	0	80	361.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.33	3.25	-45.15	2	8	1	82	362.406	3	↓ MOL2 SDF SMILES Flexibase

65501587

Analogs

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Popular Name: (9aR)-8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2 (9aR)-8-[(8-methoxy-3,4-dihydro-…

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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	0.52	-13.86	1	8	0	80	361.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.33	2.82	-45.72	2	8	1	82	362.406	3	↓ MOL2 SDF SMILES Flexibase

65502357

Analogs

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Popular Name: (9aS)-8-[(3-methyl-4-pyrrolidin-1-yl-phenyl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1, (9aS)-8-[(3-methyl-4-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)	0.79	4.31	-9.85	1	6	0	56	342.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4.26	-35.91	2	6	1	57	343.451	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	6.61	-92.87	3	6	2	58	344.459	3	↓ MOL2 SDF SMILES Flexibase

65502362

Analogs

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Popular Name: (9aR)-8-[(3-methyl-4-pyrrolidin-1-yl-phenyl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1, (9aR)-8-[(3-methyl-4-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)	0.79	4.3	-9.9	1	6	0	56	342.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4.25	-35.94	2	6	1	57	343.451	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	6.56	-92.26	3	6	2	58	344.459	3	↓ MOL2 SDF SMILES Flexibase

65503510

Analogs

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Popular Name: (9aR)-2-[(5-chloro-2-thienyl)sulfonyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-d (9aR)-2-[(5-chloro-2-thienyl)sul…

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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	1.7	-17.02	0	7	0	78	363.848	2	↓ MOL2 SDF SMILES Flexibase

65503514

Analogs

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Popular Name: (9aS)-2-[(5-chloro-2-thienyl)sulfonyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-d (9aS)-2-[(5-chloro-2-thienyl)sul…

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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	1.68	-13.66	0	7	0	78	363.848	2	↓ MOL2 SDF SMILES Flexibase

65506304

Analogs

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Popular Name: 2-[(9aS)-2-methyl-1,4-dioxo-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazin-8-yl]-N-(3,5-dimethylpheny 2-[(9aS)-2-methyl-1,4-dioxo-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)	-0.30	3.83	-14.23	1	8	0	90	358.398	2	↓ MOL2 SDF SMILES Flexibase

65506307

Analogs

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Popular Name: 2-[(9aR)-2-methyl-1,4-dioxo-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazin-8-yl]-N-(3,5-dimethylpheny 2-[(9aR)-2-methyl-1,4-dioxo-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)	-0.30	3.88	-14.05	1	8	0	90	358.398	2	↓ MOL2 SDF SMILES Flexibase

65506498

Analogs

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Popular Name: (9aS)-1,4-dioxo-N-(2-phenoxyphenyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide (9aS)-1,4-dioxo-N-(2-phenoxyphen…

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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)	1.56	4.69	-18.24	2	8	0	91	380.404	3	↓ MOL2 SDF SMILES Flexibase

65506501

Analogs

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Popular Name: (9aR)-1,4-dioxo-N-(2-phenoxyphenyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide (9aR)-1,4-dioxo-N-(2-phenoxyphen…

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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)	1.56	4.66	-17.84	2	8	0	91	380.404	3	↓ MOL2 SDF SMILES Flexibase

65506616

Analogs

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Popular Name: (9aS)-8-[3-(3-methoxy-4-methyl-phenyl)propanoyl]-2-methyl-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyra (9aS)-8-[3-(3-methoxy-4-methyl-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)	0.83	5.87	-18.46	0	7	0	70	359.426	4	↓ MOL2 SDF SMILES Flexibase

65506619

Analogs

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Popular Name: (9aR)-8-[3-(3-methoxy-4-methyl-phenyl)propanoyl]-2-methyl-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyra (9aR)-8-[3-(3-methoxy-4-methyl-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)	0.83	5.85	-18.34	0	7	0	70	359.426	4	↓ MOL2 SDF SMILES Flexibase

65508281

Analogs

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Popular Name: (9aR)-2-[3-(3-chloroisoxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine (9aR)-2-[3-(3-chloroisoxazol-5-y…

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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	3.4	-19.03	0	8	0	87	340.767	3	↓ MOL2 SDF SMILES Flexibase

65508283

Analogs

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Popular Name: (9aS)-2-[3-(3-chloroisoxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine (9aS)-2-[3-(3-chloroisoxazol-5-y…

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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	3.42	-18.23	0	8	0	87	340.767	3	↓ MOL2 SDF SMILES Flexibase

65509016

Analogs

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Popular Name: (9aS)-8-(2-quinazolin-4-yloxyacetyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aS)-8-(2-quinazolin-4-yloxyace…

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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)	-0.76	2.13	-21.46	1	9	0	105	355.354	3	↓ MOL2 SDF SMILES Flexibase

65509018

Analogs

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Popular Name: (9aR)-8-(2-quinazolin-4-yloxyacetyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aR)-8-(2-quinazolin-4-yloxyace…

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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)	-0.76	2.12	-21.52	1	9	0	105	355.354	3	↓ MOL2 SDF SMILES Flexibase

65509094

Analogs

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Popular Name: (9aS)-8-(2-methyl-4-phenyl-thiazole-5-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-di (9aS)-8-(2-methyl-4-phenyl-thiaz…

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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)	0.10	3.48	-18.41	1	7	0	83	370.434	2	↓ MOL2 SDF SMILES Flexibase

65509096

Analogs

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Popular Name: (9aR)-8-(2-methyl-4-phenyl-thiazole-5-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-di (9aR)-8-(2-methyl-4-phenyl-thiaz…

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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)	0.10	3.46	-19.29	1	7	0	83	370.434	2	↓ MOL2 SDF SMILES Flexibase

65525842

Analogs

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Popular Name: (9aS)-8-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-2-methyl-6,7,9,9a-tetrahydro-3H-pyrazino[ (9aS)-8-(2,7-dimethylpyrazolo[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)	-0.68	4.98	-16.32	0	9	0	91	356.386	1	↓ MOL2 SDF SMILES Flexibase

65525843

Analogs

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Popular Name: (9aR)-8-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-2-methyl-6,7,9,9a-tetrahydro-3H-pyrazino[ (9aR)-8-(2,7-dimethylpyrazolo[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)	-0.68	4.94	-15.87	0	9	0	91	356.386	1	↓ MOL2 SDF SMILES Flexibase

65526119

Analogs

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Popular Name: (9aS)-8-(2-indazol-1-ylacetyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aS)-8-(2-indazol-1-ylacetyl)-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)	-0.79	2.37	-24.71	1	8	0	88	327.344	2	↓ MOL2 SDF SMILES Flexibase

65526120

Analogs

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Popular Name: (9aR)-8-(2-indazol-1-ylacetyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aR)-8-(2-indazol-1-ylacetyl)-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)	-0.79	2.37	-23.53	1	8	0	88	327.344	2	↓ MOL2 SDF SMILES Flexibase

65526308

Analogs

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Popular Name: (9aS)-8-[(3-methyl-1-propyl-pyrazol-4-yl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-d (9aS)-8-[(3-methyl-1-propyl-pyra…

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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)	-0.61	1.46	-14.94	1	7	0	70	305.382	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.61	3.76	-50.05	2	7	1	72	306.39	4	↓ MOL2 SDF SMILES Flexibase

65526309

Analogs

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Popular Name: (9aR)-8-[(3-methyl-1-propyl-pyrazol-4-yl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-d (9aR)-8-[(3-methyl-1-propyl-pyra…

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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)	-0.61	1.3	-12.1	1	7	0	70	305.382	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.61	3.57	-45.72	2	7	1	72	306.39	4	↓ MOL2 SDF SMILES Flexibase

65526858

Analogs

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Popular Name: ethyl ethyl

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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)	-0.62	0.35	-12.59	1	8	0	82	324.381	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.62	2.57	-51.8	2	8	1	83	325.389	3	↓ MOL2 SDF SMILES Flexibase

65526860

Analogs

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Popular Name: ethyl ethyl

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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)	-0.62	0.3	-12.63	1	8	0	82	324.381	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.62	2.56	-51.78	2	8	1	83	325.389	3	↓ MOL2 SDF SMILES Flexibase

65526887

Analogs

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Popular Name: (9aS)-8-(4-methylpyridine-3-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aS)-8-(4-methylpyridine-3-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)	-1.79	0.56	-17.05	1	7	0	83	288.307	1	↓ MOL2 SDF SMILES Flexibase

65526889

Analogs

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Popular Name: (9aR)-8-(4-methylpyridine-3-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aR)-8-(4-methylpyridine-3-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)	-1.79	0.61	-17.13	1	7	0	83	288.307	1	↓ MOL2 SDF SMILES Flexibase

65527058

Analogs

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Popular Name: (9aS)-8-(1,3-benzothiazole-2-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aS)-8-(1,3-benzothiazole-2-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)	-0.29	1.3	-20.92	1	7	0	83	330.369	1	↓ MOL2 SDF SMILES Flexibase

65527059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-(1,3-benzothiazole-2-carbonyl)-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1,4-dione (9aR)-8-(1,3-benzothiazole-2-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)	-0.29	1.37	-20.79	1	7	0	83	330.369	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 373582
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 = 373582 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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