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ZINC Item

Suppliers, Protomers, & Similar Substances

3236696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[3-(4-chlorophenoxy)benzylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (2Z)-2-[3-(4-chlorophenoxy)benzy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	1.37	-10.46	4	44	366.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	0.49	-8.65	4	44	366.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	0.38	-17.22	4	44	366.848	4	↓ MOL2 SDF SMILES Flexibase

34753041

Analogs

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Popular Name: methyl methyl

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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)	4.62	9.75	-39.76	4	9	1	128	529.683	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	8.56	-20.4	3	9	0	126	528.675	12	↓ MOL2 SDF SMILES Flexibase

34753042

Analogs

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Popular Name: methyl methyl

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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)	4.62	9.75	-47.04	4	9	1	128	529.683	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	8.55	-23.66	3	9	0	126	528.675	12	↓ MOL2 SDF SMILES Flexibase

3236600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide 2-(2,4-dichlorophenoxy)-N-(7,8,9…

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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)	4.81	10.63	-17.46	1	5	0	56	404.297	4	↓ MOL2 SDF SMILES Flexibase

3236598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiazole 4-(4-fluorophenyl)-2-(6,7,8,9-te…

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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)	3.22	0.66	-12.09	0	4	0	43	328.416	3	↓ MOL2 SDF SMILES Flexibase

3236597

Analogs

6553381

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiazole 4-(4-phenylphenyl)-2-(6,7,8,9-te…

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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	0.46	-13.21	0	4	0	43	386.524	4	↓ MOL2 SDF SMILES Flexibase

3236594

Analogs

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Popular Name: 2-chloro-5-morpholinosulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide 2-chloro-5-morpholinosulfonyl-N-…

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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)	3.32	7.16	-17.5	1	8	0	94	488.997	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	7.59	-37.13	2	8	1	95	490.005	4	↓ MOL2 SDF SMILES Flexibase

52813786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridin-3-amine 5-methyl-6-(6,7,8,9-tetrahydro-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)	2.40	6.34	-15.61	2	5	0	70	275.381	2	↓ MOL2 SDF SMILES Flexibase

52815204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chloro-6-methyl-pyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-(2-chloro-6-methyl-pyrimidin-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)	2.90	8.09	-16.25	0	5	0	57	295.799	2	↓ MOL2 SDF SMILES Flexibase

52837727

Analogs

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Popular Name: 3-(6-chloro-2-methyl-pyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-(6-chloro-2-methyl-pyrimidin-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)	2.57	8.05	-12.07	0	5	0	57	295.799	2	↓ MOL2 SDF SMILES Flexibase

52841840

Analogs

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Popular Name: 5-nitro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline 5-nitro-2-(6,7,8,9-tetrahydro-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)	2.47	7.73	-12.64	2	7	0	103	305.363	3	↓ MOL2 SDF SMILES Flexibase

52858697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]methanamine [5-chloro-2-(6,7,8,9-tetrahydro-…

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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)	2.89	7.27	-47.75	3	4	1	58	309.846	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.83	-9.91	2	4	0	57	308.838	3	↓ MOL2 SDF SMILES Flexibase

52859921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile 5-chloro-2-(6,7,8,9-tetrahydro-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)	3.46	9.89	-12.67	0	4	0	55	304.806	2	↓ MOL2 SDF SMILES Flexibase

52860420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamidine 5-chloro-2-(6,7,8,9-tetrahydro-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)	2.10	7.06	-32.62	4	5	1	82	322.845	3	↓ MOL2 SDF SMILES Flexibase

52879288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (1R)-1-phenyl-1-(6,7,8,9-tetrahy…

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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)	2.17	6.79	-53.07	3	4	1	58	257.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	6.57	-10.81	2	4	0	57	256.353	2	↓ MOL2 SDF SMILES Flexibase

52879290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (1S)-1-phenyl-1-(6,7,8,9-tetrahy…

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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)	2.17	6.37	-50.31	3	4	1	58	257.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	6.79	-10.01	2	4	0	57	256.353	2	↓ MOL2 SDF SMILES Flexibase

52907878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamidine 2-chloro-6-(6,7,8,9-tetrahydro-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)	2.07	6.72	-30.56	4	5	1	82	322.845	3	↓ MOL2 SDF SMILES Flexibase

52919099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]aniline 2-[2-(6,7,8,9-tetrahydro-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)	2.81	8.62	-10.99	2	4	0	57	288.42	4	↓ MOL2 SDF SMILES Flexibase

53299682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-piperazin-1-yl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one 1-piperazin-1-yl-3-(6,7,8,9-tetr…

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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)	0.49	6.79	-59.62	2	6	1	68	310.447	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	5.49	-17.71	1	6	0	63	309.439	4	↓ MOL2 SDF SMILES Flexibase

11535792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(3-pyridylmethylene)-6,7,8,9-tetrahydro-5H-imidazo[3,2-a]azepin-3-one (2Z)-2-(3-pyridylmethylene)-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)	1.12	7.15	-10.87	0	4	0	48	241.294	1	↓ MOL2 SDF SMILES Flexibase

17993068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3E)-2-oxo-3-(1,3,3-trimethylin…

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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	15.15	-16.01	0	7	0	82	471.557	5	↓ MOL2 SDF SMILES Flexibase

11803996

Analogs

34962140

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 2-fluoro-5-(6,7,8,9-tetrahydro-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)	2.34	-0.31	-11.02	2	4	0	57	246.289	1	↓ MOL2 SDF SMILES Flexibase

19441408

Analogs

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Popular Name: 3-(1-chloroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-(1-chloroethyl)-6,7,8,9-tetrah…

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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)	1.70	6.56	-11.32	0	3	0	31	199.685	1	↓ MOL2 SDF SMILES Flexibase

19441410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-chloroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-(1-chloroethyl)-6,7,8,9-tetrah…

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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)	1.70	6.57	-11.28	0	3	0	31	199.685	1	↓ MOL2 SDF SMILES Flexibase

53346152

Analogs

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Popular Name: 2-ethylsulfonyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetam 2-ethylsulfonyl-N-[4-fluoro-3-(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)	1.81	5.96	-32.31	1	7	0	94	380.445	5	↓ MOL2 SDF SMILES Flexibase

19863871

Analogs

19863874

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-oxiran-2-yl]methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepine 3-[[(2S)-oxiran-2-yl]methylsulfa…

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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	5.27	-11.87	0	4	0	43	225.317	3	↓ MOL2 SDF SMILES Flexibase

19863874

Analogs

19863871

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R)-oxiran-2-yl]methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepine 3-[[(2R)-oxiran-2-yl]methylsulfa…

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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	5.27	-11.98	0	4	0	43	225.317	3	↓ MOL2 SDF SMILES Flexibase

19865231

Analogs

19865235

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-ylsulfanyl)propan-2-ol (2R)-1-amino-3-(6,7,8,9-tetrahyd…

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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)	-0.27	1.93	-57.27	4	5	1	79	243.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	1.55	-12.11	3	5	0	77	242.348	4	↓ MOL2 SDF SMILES Flexibase

19865235

Analogs

19865231

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-ylsulfanyl)propan-2-ol (2S)-1-amino-3-(6,7,8,9-tetrahyd…

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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)	-0.27	1.96	-57.19	4	5	1	79	243.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	1.37	-11.49	3	5	0	77	242.348	4	↓ MOL2 SDF SMILES Flexibase

19865239

Analogs

19865243

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-methylamino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-ylsulfanyl)propan-2-ol (2R)-1-methylamino-3-(6,7,8,9-te…

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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)	0.71	3.73	-44.91	3	5	1	68	257.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.16	-11.9	2	5	0	63	256.375	5	↓ MOL2 SDF SMILES Flexibase

19865243

Analogs

19865239

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Popular Name: (2S)-1-methylamino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-ylsulfanyl)propan-2-ol (2S)-1-methylamino-3-(6,7,8,9-te…

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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)	0.71	3.72	-44.65	3	5	1	68	257.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.23	-10.68	2	5	0	63	256.375	5	↓ MOL2 SDF SMILES Flexibase

53418096

Analogs

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Popular Name: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl N-methyl-N-[(1-methylpyrazol-4-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)	0.70	8.2	-15.08	0	7	0	69	334.449	5	↓ MOL2 SDF SMILES Flexibase

53418101

Analogs

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Popular Name: N-[3-(cyclohexoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetami N-[3-(cyclohexoxy)propyl]-2-(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)	2.84	8.7	-12.48	1	6	0	69	366.531	8	↓ MOL2 SDF SMILES Flexibase

53418118

Analogs

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Popular Name: N-[2-(3-fluorophenoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acet N-[2-(3-fluorophenoxy)ethyl]-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)	2.50	7.93	-14.02	1	6	0	69	364.446	7	↓ MOL2 SDF SMILES Flexibase

53418144

Analogs

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Popular Name: 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl 1-[(2R)-2-(4-fluorophenyl)morpho…

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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)	2.51	9.92	-13.41	0	6	0	60	390.484	4	↓ MOL2 SDF SMILES Flexibase

53418145

Analogs

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Popular Name: 1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl 1-[(2S)-2-(4-fluorophenyl)morpho…

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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)	2.51	9.9	-13.43	0	6	0	60	390.484	4	↓ MOL2 SDF SMILES Flexibase

53418148

Analogs

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Popular Name: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl N-[2-(3,5-dimethylphenoxy)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)	3.43	11.79	-16.58	0	6	0	60	388.537	7	↓ MOL2 SDF SMILES Flexibase

53418159

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ac N-[(5-chloro-2-thienyl)methyl]-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	7.99	-11.66	1	5	0	60	356.904	5	↓ MOL2 SDF SMILES Flexibase

53418165

Analogs

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Popular Name: N-(2-cyclohexylethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide N-(2-cyclohexylethyl)-2-(6,7,8,9…

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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)	3.42	9.18	-11.8	1	5	0	60	336.505	6	↓ MOL2 SDF SMILES Flexibase

53418185

Analogs

25115001

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,3-dimethylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide N-(3,3-dimethylbutyl)-2-(6,7,8,9…

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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)	2.65	7.66	-11.76	1	5	0	60	310.467	6	↓ MOL2 SDF SMILES Flexibase

53418195

Analogs

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Popular Name: 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]tr 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-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)	2.15	8.43	-11.32	0	6	0	60	350.488	3	↓ MOL2 SDF SMILES Flexibase

53418196

Analogs

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Popular Name: 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]tr 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-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)	2.15	8.68	-11.82	0	6	0	60	350.488	3	↓ MOL2 SDF SMILES Flexibase

53418197

Analogs

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Popular Name: 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]tr 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-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)	2.15	8.71	-11.83	0	6	0	60	350.488	3	↓ MOL2 SDF SMILES Flexibase

53418198

Analogs

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Popular Name: 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]tr 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-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)	2.15	8.44	-11.28	0	6	0	60	350.488	3	↓ MOL2 SDF SMILES Flexibase

53418200

Analogs

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Popular Name: N-[(1S)-2,2-dimethyl-1-(2-thienyl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl N-[(1S)-2,2-dimethyl-1-(2-thieny…

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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)	3.86	9.92	-10.6	1	5	0	60	378.567	6	↓ MOL2 SDF SMILES Flexibase

53418201

Analogs

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Popular Name: N-[(1R)-2,2-dimethyl-1-(2-thienyl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl N-[(1R)-2,2-dimethyl-1-(2-thieny…

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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)	3.86	9.91	-10.61	1	5	0	60	378.567	6	↓ MOL2 SDF SMILES Flexibase

53418203

Analogs

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Popular Name: N-[(3-butoxyphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetam N-[(3-butoxyphenyl)methyl]-2-(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)	3.54	10.06	-12.97	1	6	0	69	388.537	9	↓ MOL2 SDF SMILES Flexibase

53418206

Analogs

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Popular Name: N-[2-[(1S,2R)-2-methylcyclohexoxy]ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yls N-[2-[(1S,2R)-2-methylcyclohexox…

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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)	2.81	8.78	-11.98	1	6	0	69	366.531	7	↓ MOL2 SDF SMILES Flexibase

53418207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1S,2S)-2-methylcyclohexoxy]ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yls N-[2-[(1S,2S)-2-methylcyclohexox…

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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)	2.81	8.63	-12.1	1	6	0	69	366.531	7	↓ MOL2 SDF SMILES Flexibase

53418208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1R,2R)-2-methylcyclohexoxy]ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yls N-[2-[(1R,2R)-2-methylcyclohexox…

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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)	2.81	8.63	-12.12	1	6	0	69	366.531	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 14362 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>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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