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)	2.43	9.37	-34.22	2	6	1	56	363.294	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	7.25	-11.36	1	6	0	55	362.286	6	↓ MOL2 SDF SMILES Flexibase

57995705

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)	2.79	12.77	-36.78	1	6	1	53	390.316	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	10.49	-8.52	0	6	0	52	389.308	5	↓ MOL2 SDF SMILES Flexibase

57995707

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)	2.79	12.43	-37.77	1	6	1	53	390.316	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	10.3	-9.64	0	6	0	52	389.308	5	↓ MOL2 SDF SMILES Flexibase

14224143

Analogs

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Popular Name: 2-[(benzyl-(2,2,2-trifluoroethyl)amino)methyl]-N,N-diethyl-3-thioxo-[1,2,4]triazolo[3,4-f]pyridine-6 2-[(benzyl-(2,2,2-trifluoroethyl…

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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)	3.18	10.99	-19.24	0	7	0	63	487.573	10	↓ MOL2 SDF SMILES Flexibase

14224542

Analogs

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Popular Name: N-[1-[(3-thioxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-4-piperidyl]benzamide N-[1-[(3-thioxo-[1,2,4]triazolo[…

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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)	2.05	11.56	-47.97	2	6	1	56	368.486	4	↓ MOL2 SDF SMILES Flexibase

14229401

Analogs

25473419
25473423

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Popular Name: 2-[[6-(diethylsulfamoyl)-3-thioxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methyl-amino]-N-isopropy 2-[[6-(diethylsulfamoyl)-3-thiox…

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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	7.93	-47.79	2	9	1	93	429.592	9	↓ MOL2 SDF SMILES Flexibase

14231797

Analogs

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Popular Name: 2-[(benzyl-isopropyl-amino)methyl]-[1,2,4]triazolo[4,5-a]pyridine-3-thione 2-[(benzyl-isopropyl-amino)methy…

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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)	2.91	13.18	-33.68	1	4	1	27	313.45	5	↓ MOL2 SDF SMILES Flexibase

14232121

Analogs

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Popular Name: 6,8-dichloro-2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-thienylmethyl)amino]methyl]-[1,2,4]triazolo[4,5-a]p 6,8-dichloro-2-[[[(3R)-1,1-dioxo…

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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	8.26	-17.55	0	6	0	60	463.437	5	↓ MOL2 SDF SMILES Flexibase

14232124

Analogs

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Popular Name: 6,8-dichloro-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-thienylmethyl)amino]methyl]-[1,2,4]triazolo[4,5-a]p 6,8-dichloro-2-[[[(3S)-1,1-dioxo…

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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	8.15	-16.66	0	6	0	60	463.437	5	↓ MOL2 SDF SMILES Flexibase

14238734

Analogs

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Popular Name: 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,2,4]triazolo[4,5-a]pyridine-3-thione 2-[[cyclopropyl-[(4-methoxypheny…

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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)	2.66	13.19	-38.2	1	5	1	36	341.46	6	↓ MOL2 SDF SMILES Flexibase

14244936

Analogs

25473419
25473423

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Popular Name: 2-[(cyclopentyl-methyl-amino)methyl]-N,N-diethyl-3-thioxo-[1,2,4]triazolo[3,4-f]pyridine-6-sulfonami 2-[(cyclopentyl-methyl-amino)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)	2.25	11.09	-41.19	1	7	1	64	398.578	7	↓ MOL2 SDF SMILES Flexibase

14254005

Analogs

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Popular Name: 4-pyridyl-[4-[(3-thioxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperazin-1-yl]methanone 4-pyridyl-[4-[(3-thioxo-[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)	0.00	7.62	-19.07	0	7	0	59	354.439	3	↓ MOL2 SDF SMILES Flexibase

14254042

Analogs

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Popular Name: 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidyl]methyl]-[1,2,4]triazolo[4,5-a]pyridine-3-thione 2-[[4-(5-chloro-1,3-benzothiazol…

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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)	3.65	13.74	-45.73	1	5	1	40	416.983	3	↓ MOL2 SDF SMILES Flexibase

14260602

Analogs

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Popular Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,5-a]pyridine-3-thione 2-[[4-(azepan-1-ylsulfonyl)piper…

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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)	1.52	7.9	-19.07	0	8	0	66	410.569	4	↓ MOL2 SDF SMILES Flexibase

16876670

Analogs

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Popular Name: N-benzyl-1-[(6,8-dichloro-3-thioxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidine-4-carboxamid N-benzyl-1-[(6,8-dichloro-3-thio…

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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)	3.35	13.77	-44.87	2	6	1	56	451.403	5	↓ MOL2 SDF SMILES Flexibase

16877058

Analogs

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Popular Name: azepan-1-yl-[1-[(3-thioxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-4-piperidyl]methanone azepan-1-yl-[1-[(3-thioxo-[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)	2.37	13.98	-46.97	1	6	1	47	374.534	3	↓ MOL2 SDF SMILES Flexibase

16878190

Analogs

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Popular Name: 2-[[methyl-[[4-(1-piperidyl)phenyl]methyl]amino]methyl]-[1,2,4]triazolo[4,5-a]pyridine-3-thione 2-[[methyl-[[4-(1-piperidyl)phen…

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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)	3.25	13.14	-39.55	1	5	1	30	368.53	5	↓ MOL2 SDF SMILES Flexibase

63728859

Analogs

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Popular Name: 2-[propyl-[[3-thioxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]amino]acetonitril 2-[propyl-[[3-thioxo-6-(trifluor…

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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)	2.35	8.45	-14.79	0	5	0	49	329.351	6	↓ MOL2 SDF SMILES Flexibase

49281461

Analogs

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Popular Name: 2-[[methyl-(4-methylcyclohexyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione 2-[[methyl-(4-methylcyclohexyl)a…

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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	11.97	-35.49	1	4	1	27	291.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	9.4	-12.5	0	4	0	25	290.436	3	↓ MOL2 SDF SMILES Flexibase

49389580

Analogs

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Popular Name: 2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione 2-[[methyl-[(2-methylthiazol-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)	1.12	10.55	-37.23	1	5	1	40	306.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	8.04	-15.28	0	5	0	38	305.432	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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ZINC 12

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