ZINC 12

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ZINC Item

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16857177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-phenyl-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-phenyl-1,3,4,5,6,7-hexahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	5.25	-7.73	2	3	0	41	214.268	1	↓ MOL2 SDF SMILES Flexibase

16857178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-phenyl-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-phenyl-1,3,4,5,6,7-hexahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	5.36	-7.76	2	3	0	41	214.268	1	↓ MOL2 SDF SMILES Flexibase

16857179

Analogs

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Popular Name: (4S)-4-(4-bromophenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(4-bromophenyl)-1,3,4,5,6…

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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)	3.24	5.99	-7.73	2	3	0	41	293.164	1	↓ MOL2 SDF SMILES Flexibase

16857180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-bromophenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(4-bromophenyl)-1,3,4,5,6…

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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)	3.24	5.87	-7.63	2	3	0	41	293.164	1	↓ MOL2 SDF SMILES Flexibase

16857181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-hydroxyphenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(4-hydroxyphenyl)-1,3,4,5…

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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)	1.95	2.52	-9.37	3	4	0	61	230.267	1	↓ MOL2 SDF SMILES Flexibase

16857182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-hydroxyphenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(4-hydroxyphenyl)-1,3,4,5…

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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)	1.95	2.51	-9.57	3	4	0	61	230.267	1	↓ MOL2 SDF SMILES Flexibase

16857183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-nitrophenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(4-nitrophenyl)-1,3,4,5,6…

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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)	2.39	6.04	-11.86	2	6	0	87	259.265	2	↓ MOL2 SDF SMILES Flexibase

16857184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-nitrophenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(4-nitrophenyl)-1,3,4,5,6…

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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)	2.39	6.04	-11.84	2	6	0	87	259.265	2	↓ MOL2 SDF SMILES Flexibase

16857185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-dimethylaminophenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(4-dimethylaminophenyl)-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)	2.53	5.78	-8.63	2	4	0	44	257.337	2	↓ MOL2 SDF SMILES Flexibase

16857186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-dimethylaminophenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(4-dimethylaminophenyl)-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)	2.53	5.67	-8.55	2	4	0	44	257.337	2	↓ MOL2 SDF SMILES Flexibase

16857187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-furyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(2-furyl)-1,3,4,5,6,7-hex…

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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)	1.69	3.19	-9.2	2	4	0	54	204.229	1	↓ MOL2 SDF SMILES Flexibase

16857188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-furyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(2-furyl)-1,3,4,5,6,7-hex…

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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)	1.69	3.19	-9.23	2	4	0	54	204.229	1	↓ MOL2 SDF SMILES Flexibase

16857189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-hydroxyphenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(2-hydroxyphenyl)-1,3,4,5…

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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)	2.37	3.05	-8.92	3	4	0	61	230.267	1	↓ MOL2 SDF SMILES Flexibase

16857190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-hydroxyphenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(2-hydroxyphenyl)-1,3,4,5…

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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)	2.37	3.19	-8.92	3	4	0	61	230.267	1	↓ MOL2 SDF SMILES Flexibase

16857191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-fluorophenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(2-fluorophenyl)-1,3,4,5,…

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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)	2.55	5.51	-7.09	2	3	0	41	232.258	1	↓ MOL2 SDF SMILES Flexibase

16857192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-fluorophenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(2-fluorophenyl)-1,3,4,5,…

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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)	2.55	5.46	-7.13	2	3	0	41	232.258	1	↓ MOL2 SDF SMILES Flexibase

16857193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-pyridyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(4-pyridyl)-1,3,4,5,6,7-h…

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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)	1.14	3.57	-9.1	2	4	0	54	215.256	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	3.85	-39.69	3	4	1	55	216.264	1	↓ MOL2 SDF SMILES Flexibase

16857194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-pyridyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(4-pyridyl)-1,3,4,5,6,7-h…

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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)	1.14	3.52	-9.11	2	4	0	54	215.256	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	3.8	-39.72	3	4	1	55	216.264	1	↓ MOL2 SDF SMILES Flexibase

16857195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-pyridyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(3-pyridyl)-1,3,4,5,6,7-h…

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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)	1.19	3.46	-10.3	2	4	0	54	215.256	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.74	-37.44	3	4	1	55	216.264	1	↓ MOL2 SDF SMILES Flexibase

16857196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-pyridyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(3-pyridyl)-1,3,4,5,6,7-h…

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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)	1.19	3.52	-10.33	2	4	0	54	215.256	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.8	-37.46	3	4	1	55	216.264	1	↓ MOL2 SDF SMILES Flexibase

16857197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,3-dimethoxyphenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(2,3-dimethoxyphenyl)-1,3…

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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)	2.25	4.08	-10.85	2	5	0	60	274.32	3	↓ MOL2 SDF SMILES Flexibase

16857198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,3-dimethoxyphenyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(2,3-dimethoxyphenyl)-1,3…

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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)	2.25	4.1	-10.87	2	5	0	60	274.32	3	↓ MOL2 SDF SMILES Flexibase

16857199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-hydroxy-1-naphthyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4R)-4-(2-hydroxy-1-naphthyl)-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)	3.53	4.78	-8.39	3	4	0	61	280.327	1	↓ MOL2 SDF SMILES Flexibase

16857200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-hydroxy-1-naphthyl)-1,3,4,5,6,7-hexahydrocyclopenta[e]pyrimidin-2-one (4S)-4-(2-hydroxy-1-naphthyl)-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)	3.53	4.64	-8.24	3	4	0	61	280.327	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 259167
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 = 259167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=259167&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "259167"        

    });
</script>

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