ZINC 12

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ZINC Item

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69456240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]m (3-ethyl-6,8-dihydro-5H-[1,2,4]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)	2.06	8.67	-14.38	0	5	0	51	330.354	3	↓ MOL2 SDF SMILES Flexibase

69456242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]m (3-ethyl-6,8-dihydro-5H-[1,2,4]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)	2.06	8.61	-19.77	0	5	0	51	330.354	3	↓ MOL2 SDF SMILES Flexibase

69456245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]m (3-ethyl-6,8-dihydro-5H-[1,2,4]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)	2.06	8.51	-13.58	0	5	0	51	330.354	3	↓ MOL2 SDF SMILES Flexibase

69456248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]m (3-ethyl-6,8-dihydro-5H-[1,2,4]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)	2.06	8.82	-21.64	0	5	0	51	330.354	3	↓ MOL2 SDF SMILES Flexibase

69460160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,3S)-3-(trifluoromethyl)cyclohexyl] (3-methyl-6,8-dihydro-5H-[1,2,4]…

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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)	1.48	8.06	-14.71	0	5	0	51	316.327	2	↓ MOL2 SDF SMILES Flexibase

69460162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,3S)-3-(trifluoromethyl)cyclohexyl] (3-methyl-6,8-dihydro-5H-[1,2,4]…

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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)	1.48	8	-20.07	0	5	0	51	316.327	2	↓ MOL2 SDF SMILES Flexibase

69460166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,3R)-3-(trifluoromethyl)cyclohexyl] (3-methyl-6,8-dihydro-5H-[1,2,4]…

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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)	1.48	7.9	-13.86	0	5	0	51	316.327	2	↓ MOL2 SDF SMILES Flexibase

69460169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,3R)-3-(trifluoromethyl)cyclohexyl] (3-methyl-6,8-dihydro-5H-[1,2,4]…

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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)	1.48	8.21	-22	0	5	0	51	316.327	2	↓ MOL2 SDF SMILES Flexibase

69737470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,2S)-2-(trifluoromethyl)cyclohex (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.77	9.02	-12.86	0	5	0	51	344.381	3	↓ MOL2 SDF SMILES Flexibase

69737471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,2S)-2-(trifluoromethyl)cyclohex (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.77	9.13	-11.89	0	5	0	51	344.381	3	↓ MOL2 SDF SMILES Flexibase

69737472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,2R)-2-(trifluoromethyl)cyclohex (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.77	9.15	-13.38	0	5	0	51	344.381	3	↓ MOL2 SDF SMILES Flexibase

69737473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,2R)-2-(trifluoromethyl)cyclohex (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.77	9.08	-11.52	0	5	0	51	344.381	3	↓ MOL2 SDF SMILES Flexibase

69807748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexanecarbonitrile 1-(3-methyl-6,8-dihydro-5H-[1,2,…

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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)	0.41	6.68	-16.5	0	6	0	75	273.34	1	↓ MOL2 SDF SMILES Flexibase

69842158

Analogs

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Popular Name: N-[1-(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methyl-cyclohexyl]acet N-[1-(3-isopropyl-6,8-dihydro-5H…

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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)	0.59	7.6	-16.8	1	7	0	80	347.463	3	↓ MOL2 SDF SMILES Flexibase

69847176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,3S)-3-(trifluoromethyl)cyclohex (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.54	9.11	-13.98	0	5	0	51	344.381	3	↓ MOL2 SDF SMILES Flexibase

69847177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,3S)-3-(trifluoromethyl)cyclohex (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.54	9.05	-19.39	0	5	0	51	344.381	3	↓ MOL2 SDF SMILES Flexibase

69847178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,3R)-3-(trifluoromethyl)cyclohex (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.54	8.95	-13.21	0	5	0	51	344.381	3	↓ MOL2 SDF SMILES Flexibase

69847180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,3R)-3-(trifluoromethyl)cyclohex (3-isopropyl-6,8-dihydro-5H-[1,2…

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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)	2.54	9.26	-21.25	0	5	0	51	344.381	3	↓ MOL2 SDF SMILES Flexibase

69947161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexanecarbonitrile 1-(3-ethyl-6,8-dihydro-5H-[1,2,4…

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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)	0.98	7.29	-16.2	0	6	0	75	287.367	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 336999
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 = 336999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=336999&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": "336999"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results