ZINC 12

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ZINC Item

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67259930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-benzyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 6-benzyl-3-[(2-chlorophenyl)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)	4.03	10.77	-22.62	0	6	0	66	351.797	4	↓ MOL2 SDF SMILES Flexibase

67259931

Analogs

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Popular Name: 3-[(2-chlorophenyl)methyl]-6-(o-tolylmethyl)triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-(o-…

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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)	4.43	11.54	-20.19	0	6	0	66	365.824	4	↓ MOL2 SDF SMILES Flexibase

67259933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-(m-tolylmethyl)triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-(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)	4.45	11.44	-22.58	0	6	0	66	365.824	4	↓ MOL2 SDF SMILES Flexibase

67259934

Analogs

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Popular Name: 3-[(2-chlorophenyl)methyl]-6-(p-tolylmethyl)triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-(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)	4.48	11.44	-22.6	0	6	0	66	365.824	4	↓ MOL2 SDF SMILES Flexibase

67259936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(2,5-dimethylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.85	11.41	-20.32	0	6	0	66	379.851	4	↓ MOL2 SDF SMILES Flexibase

67259938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(3,4-dimethylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.85	11.99	-22.59	0	6	0	66	379.851	4	↓ MOL2 SDF SMILES Flexibase

67259940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 6-[(4-tert-butylphenyl)methyl]-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)	5.74	13.09	-22.39	0	6	0	66	407.905	5	↓ MOL2 SDF SMILES Flexibase

67259941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(4-vinylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.88	11.86	-23.3	0	6	0	66	377.835	5	↓ MOL2 SDF SMILES Flexibase

67259943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(3-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.06	10.07	-26.76	0	7	0	75	381.823	5	↓ MOL2 SDF SMILES Flexibase

67259945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.09	10.07	-25.15	0	7	0	75	381.823	5	↓ MOL2 SDF SMILES Flexibase

67259952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3-[(2-chlorophenyl)methyl]-7-oxo-triazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile 3-[[3-[(2-chlorophenyl)methyl]-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)	3.76	11.58	-20.13	0	7	0	89	376.807	4	↓ MOL2 SDF SMILES Flexibase

67259954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.14	10.6	-15.5	0	6	0	66	369.787	4	↓ MOL2 SDF SMILES Flexibase

67259955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.17	11.26	-17.67	0	6	0	66	369.787	4	↓ MOL2 SDF SMILES Flexibase

67259958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.19	11.26	-20.74	0	6	0	66	369.787	4	↓ MOL2 SDF SMILES Flexibase

67259960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(3,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.29	11.33	-20.66	0	6	0	66	387.777	4	↓ MOL2 SDF SMILES Flexibase

67259965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,6-bis[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3,6-bis[(2-chlorophenyl)methyl]t…

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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)	4.66	10.75	-13.87	0	6	0	66	386.242	4	↓ MOL2 SDF SMILES Flexibase

67259967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.68	11.71	-17.19	0	6	0	66	386.242	4	↓ MOL2 SDF SMILES Flexibase

67259969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.71	11.72	-19.89	0	6	0	66	386.242	4	↓ MOL2 SDF SMILES Flexibase

67259973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.29	11.09	-15.14	0	6	0	66	387.777	4	↓ MOL2 SDF SMILES Flexibase

67259975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-chloro-6-fluoro-phenyl)methyl]-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 6-[(2-chloro-6-fluoro-phenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	11.39	-14.86	0	6	0	66	404.232	4	↓ MOL2 SDF SMILES Flexibase

67259976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-chloro-4-fluoro-phenyl)methyl]-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 6-[(2-chloro-4-fluoro-phenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.80	11.25	-12.03	0	6	0	66	404.232	4	↓ MOL2 SDF SMILES Flexibase

67259978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(3-fluoro-4-methoxy-phenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.18	10.15	-31.11	0	7	0	75	399.813	5	↓ MOL2 SDF SMILES Flexibase

67259979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[[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)	4.90	12.22	-17.44	0	6	0	66	419.794	5	↓ MOL2 SDF SMILES Flexibase

67259981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.29	11.32	-20.06	0	6	0	66	387.777	4	↓ MOL2 SDF SMILES Flexibase

67259986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[[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)	4.88	11.78	-19	0	6	0	66	419.794	5	↓ MOL2 SDF SMILES Flexibase

67259987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-6-[(2,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-[(2-chlorophenyl)methyl]-6-[(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)	4.29	11.09	-13.48	0	6	0	66	387.777	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 512602
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 = 512602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=512602&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": "512602"        

    });
</script>

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