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)	1.53	7.89	-52.22	4	5	1	70	282.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	8.39	-80.22	5	5	2	71	283.379	5	↓ MOL2 SDF SMILES Flexibase

52925962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-aminophenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-amine N-[(3-aminophenyl)methyl]-7-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.60	6.93	-10.22	3	5	0	68	253.309	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	7.44	-29.17	4	5	1	69	254.317	3	↓ MOL2 SDF SMILES Flexibase

19452164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-5-isopropyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide N-[4-(3,4-dimethoxyphenyl)thiazo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.26	10.33	-17.37	1	8	0	91	423.498	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	9.13	-42.58	0	8	-1	97	422.49	6	↓ MOL2 SDF SMILES Flexibase

53663420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrrolidin-2-yl]methanamine [(2R)-1-(7-methyl-[1,2,4]triazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.29	-61.25	3	5	1	61	232.311	2	↓ MOL2 SDF SMILES Flexibase

53663422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrrolidin-2-yl]methanamine [(2S)-1-(7-methyl-[1,2,4]triazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.29	-61.12	3	5	1	61	232.311	2	↓ MOL2 SDF SMILES Flexibase

53663647

Analogs

43417124

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)ethane-1,2-diamine N-methyl-N-(7-methyl-[1,2,4]tria…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.20	5.58	-59.55	3	5	1	61	206.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.20	5.19	-8.94	2	5	0	59	205.265	3	↓ MOL2 SDF SMILES Flexibase

53663829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-dimethyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)ethane-1,2-diamine N,N'-dimethyl-N-(7-methyl-[1,2,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.18	7.46	-54.33	2	5	1	50	220.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	6.01	-8.37	1	5	0	45	219.292	4	↓ MOL2 SDF SMILES Flexibase

53664126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[1-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-4-piperidyl]methanamine N-methyl-1-[1-(7-methyl-[1,2,4]t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.78	-49.72	2	5	1	50	260.365	3	↓ MOL2 SDF SMILES Flexibase

53664475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-4-piperidyl]methyl]ethanamine N-[[1-(7-methyl-[1,2,4]triazolo[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.98	9.65	-49.06	2	5	1	50	274.392	4	↓ MOL2 SDF SMILES Flexibase

53664598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-4-piperidyl]methyl]propan-1-amine N-[[1-(7-methyl-[1,2,4]triazolo[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.48	10.4	-50.1	2	5	1	50	288.419	5	↓ MOL2 SDF SMILES Flexibase

53664736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-4-piperidyl]methyl]propan-2-amine N-[[1-(7-methyl-[1,2,4]triazolo[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.62	10.15	-47.81	2	5	1	50	288.419	4	↓ MOL2 SDF SMILES Flexibase

24985358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-bromophenoxy)-7-methyl-[1,2,4]triazolo[5,1-f]pyridine 5-(4-bromophenoxy)-7-methyl-[1,2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.85	9.1	-9.23	0	4	0	39	304.147	2	↓ MOL2 SDF SMILES Flexibase

24985362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)sulfanyl-7-methyl-[1,2,4]triazolo[5,1-f]pyridine 5-(4-chlorophenyl)sulfanyl-7-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.10	10.38	-9.06	0	3	0	30	275.764	2	↓ MOL2 SDF SMILES Flexibase

24990828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dichlorophenoxy)-7-methyl-[1,2,4]triazolo[5,1-f]pyridine 5-(3,4-dichlorophenoxy)-7-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.33	9.51	-10.01	0	4	0	39	294.141	2	↓ MOL2 SDF SMILES Flexibase

24990832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-5-(p-tolylsulfanyl)-[1,2,4]triazolo[1,5-a]pyridine 7-methyl-5-(p-tolylsulfanyl)-[1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.87	10.52	-9.93	0	3	0	30	255.346	2	↓ MOL2 SDF SMILES Flexibase

58000591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-N-(3-thienylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine 7-methyl-N-(3-thienylmethyl)-[1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.13	7.97	-9.79	1	4	0	42	244.323	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	8.48	-29.21	2	4	1	43	245.331	3	↓ MOL2 SDF SMILES Flexibase

58002843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-N-[(6-methyl-3-pyridyl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-amine 7-methyl-N-[(6-methyl-3-pyridyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.36	7.89	-12.13	1	5	0	55	253.309	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	8.33	-41.45	2	5	1	56	254.317	3	↓ MOL2 SDF SMILES Flexibase

58003013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-amine N-[(1S)-2-(4-fluorophenyl)-1-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.44	10.75	-12.36	1	4	0	42	284.338	4	↓ MOL2 SDF SMILES Flexibase

58003016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-amine N-[(1R)-2-(4-fluorophenyl)-1-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.44	10.73	-12.36	1	4	0	42	284.338	4	↓ MOL2 SDF SMILES Flexibase

58564027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 2-butyl-5-[(3S)-3-(dimethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.67	15.47	-48.19	1	6	1	62	403.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	13.07	-9.23	0	6	0	60	402.546	6	↓ MOL2 SDF SMILES Flexibase

58568387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-5-(2-diethylaminoethylamino)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboni 2-tert-butyl-5-(2-diethylaminoet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.15	14.57	-46.59	2	6	1	70	405.57	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.15	12.47	-9.56	1	6	0	69	404.562	8	↓ MOL2 SDF SMILES Flexibase

58568843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-ditert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridine-8 2,6-ditert-butyl-5-[(3S)-3-(dime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.67	13.07	-53.1	1	6	1	62	383.564	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	10.66	-12.38	0	6	0	60	382.556	4	↓ MOL2 SDF SMILES Flexibase

58568844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrid 2-tert-butyl-5-[(3S)-3-(dimethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.76	15.05	-48.03	1	6	1	62	403.554	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	12.64	-9.38	0	6	0	60	402.546	4	↓ MOL2 SDF SMILES Flexibase

58568985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyridine-8-car 5-[(3S)-3-(dimethylamino)pyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.06	16.38	-49.72	1	6	1	62	423.544	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	13.97	-11.05	0	6	0	60	422.536	4	↓ MOL2 SDF SMILES Flexibase

59815971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-5-chloro-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 2-butyl-5-chloro-7-methyl-6-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.10	11.69	-8.6	0	4	0	54	324.815	4	↓ MOL2 SDF SMILES Flexibase

59815976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-benzyloxy-1,1-dimethyl-ethyl)-5-chloro-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbo 2-(2-benzyloxy-1,1-dimethyl-ethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.21	14.39	-9.19	0	5	0	63	430.939	6	↓ MOL2 SDF SMILES Flexibase

59816002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-benzyloxy-1,1-dimethyl-ethyl)-7-methyl-5-oxo-6-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbo 2-(2-benzyloxy-1,1-dimethyl-ethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.31	11.62	-41.03	0	6	-1	86	411.485	6	↓ MOL2 SDF SMILES Flexibase

59816009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 2-butyl-5-[(2R)-2-(dimethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.93	14.81	-9.75	0	6	0	60	402.546	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	14.61	-42.09	1	6	1	62	403.554	6	↓ MOL2 SDF SMILES Flexibase

59816014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 2-butyl-5-[(2S)-2-(dimethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.93	13.12	-9.38	0	6	0	60	402.546	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	16.04	-40.88	1	6	1	62	403.554	6	↓ MOL2 SDF SMILES Flexibase

59816020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-5-chloro-6-(4-fluorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 2-tert-butyl-5-chloro-6-(4-fluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.35	11.23	-9.26	0	4	0	54	342.805	2	↓ MOL2 SDF SMILES Flexibase

59816026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzyloxymethyl)-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5- 2-(benzyloxymethyl)-5-[(2R)-2-(d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.86	15.56	-12.73	0	7	0	70	466.589	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	15.42	-44.23	1	7	1	71	467.597	7	↓ MOL2 SDF SMILES Flexibase

59816035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzyloxymethyl)-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5- 2-(benzyloxymethyl)-5-[(2S)-2-(d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.86	13.97	-12.65	0	7	0	70	466.589	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	16.89	-42.61	1	7	1	71	467.597	7	↓ MOL2 SDF SMILES Flexibase

59816040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-butyl-5-chloro-7-methyl-2-(3-pyridyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 6-butyl-5-chloro-7-methyl-2-(3-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.49	10.17	-12.66	0	5	0	67	325.803	4	↓ MOL2 SDF SMILES Flexibase

59816045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-benzyl-2-tert-butyl-7-methyl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 6-benzyl-2-tert-butyl-7-methyl-5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9.04	-43.74	0	5	-1	77	319.388	3	↓ MOL2 SDF SMILES Flexibase

59816050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-[2-[(4-fluorophenyl)methoxy]-1,1-dimethyl-ethyl]-7-methy 5-[(2R)-2-(dimethylamino)pyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.20	17.52	-9.99	0	7	0	70	526.66	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.20	17.42	-44.18	1	7	1	71	527.668	8	↓ MOL2 SDF SMILES Flexibase

59816057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-[2-[(4-fluorophenyl)methoxy]-1,1-dimethyl-ethyl]-7-methy 5-[(2S)-2-(dimethylamino)pyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.20	15.97	-9.79	0	7	0	70	526.66	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.20	18.89	-42.56	1	7	1	71	527.668	8	↓ MOL2 SDF SMILES Flexibase

59816064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-7-methyl-6-phenyl-2-(3-pyridyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 5-chloro-7-methyl-6-phenyl-2-(3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.42	10.78	-10.84	0	5	0	67	345.793	2	↓ MOL2 SDF SMILES Flexibase

59816070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 5-[(2R)-2-(dimethylamino)pyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.87	13.26	-10	0	6	0	60	374.492	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	13.06	-42.13	1	6	1	62	375.5	4	↓ MOL2 SDF SMILES Flexibase

59816078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 5-[(2S)-2-(dimethylamino)pyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.87	11.57	-9.66	0	6	0	60	374.492	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	14.49	-40.92	1	6	1	62	375.5	4	↓ MOL2 SDF SMILES Flexibase

59816081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-isobutyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 5-chloro-2-isobutyl-7-methyl-6-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	11.38	-8.32	0	4	0	54	324.815	3	↓ MOL2 SDF SMILES Flexibase

59816089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-5-chloro-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 2-tert-butyl-5-chloro-6-phenyl-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	10.83	-9.16	0	4	0	54	310.788	2	↓ MOL2 SDF SMILES Flexibase

59816093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-benzyloxyethyl)-5-chloro-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 2-(2-benzyloxyethyl)-5-chloro-7-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.24	13.23	-9.85	0	5	0	63	402.885	6	↓ MOL2 SDF SMILES Flexibase

59816111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropyl-7-methyl-5-oxo-6-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 2-isopropyl-7-methyl-5-oxo-6-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.62	7.84	-41.62	0	5	-1	77	291.334	2	↓ MOL2 SDF SMILES Flexibase

59816115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[1, 2-tert-butyl-5-[(2R)-2-(dimethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.95	14.94	-14.64	0	9	0	106	447.543	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	14.84	-44.09	1	9	1	107	448.551	5	↓ MOL2 SDF SMILES Flexibase

59816121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[1, 2-tert-butyl-5-[(2S)-2-(dimethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.95	13.4	-14.55	0	9	0	106	447.543	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	16.31	-47.23	1	9	1	107	448.551	5	↓ MOL2 SDF SMILES Flexibase

59816127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-isopropenyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 5-chloro-2-isopropenyl-7-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.21	10.78	-9.32	0	4	0	54	308.772	2	↓ MOL2 SDF SMILES Flexibase

59816133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-butyl-5-chloro-7-methyl-2-(4-pyridyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 6-butyl-5-chloro-7-methyl-2-(4-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.27	10.17	-11.62	0	5	0	67	325.803	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.27	10.63	-40.62	1	5	1	68	326.811	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14896
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 = 14896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14896&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": "14896"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations