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)	-0.60	5.28	-54.84	2	7	1	76	276.32	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	3.98	-15.07	1	7	0	72	275.312	3	↓ MOL2 SDF SMILES Flexibase

19437709

Analogs

43075449

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-oxo-2-piperazin-1-yl-ethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-one 2-(2-oxo-2-piperazin-1-yl-ethyl)…

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)	-0.87	3.32	-20.32	1	7	0	72	261.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	4.73	-61.83	2	7	1	76	262.293	2	↓ MOL2 SDF SMILES Flexibase

19864368

Analogs

19864371

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-hydroxy-3-methylamino-propyl]-[1,2,4]triazolo[4,5-a]pyridin-3-one 2-[(2R)-2-hydroxy-3-methylamino-…

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)	-0.38	2.11	-41.76	3	6	1	76	223.256	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	0.54	-12.55	2	6	0	72	222.248	4	↓ MOL2 SDF SMILES Flexibase

19864371

Analogs

19864368

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-hydroxy-3-methylamino-propyl]-[1,2,4]triazolo[4,5-a]pyridin-3-one 2-[(2S)-2-hydroxy-3-methylamino-…

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)	-0.38	2.41	-40.81	3	6	1	76	223.256	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	0.92	-11.59	2	6	0	72	222.248	4	↓ MOL2 SDF SMILES Flexibase

36129480

Analogs

37860448
37860809

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-(2-hydroxyethyl)-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide N-cyclopropyl-N-(2-hydroxyethyl)…

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)	-0.44	4.44	-19.04	1	7	0	80	276.296	5	↓ MOL2 SDF SMILES Flexibase

53523133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-methylcyclohexyl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[(4-methylcyclohexyl)amino]…

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)	1.94	8.49	-42.88	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S,2R)-2-methylcyclohexyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S,2R)-2-methylcyclohexy…

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)	2.41	8.36	-41.41	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S,2S)-2-methylcyclohexy…

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)	2.41	8.56	-41.07	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R,2R)-2-methylcyclohexy…

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)	2.41	8.56	-41.06	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R,2S)-2-methylcyclohexyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R,2S)-2-methylcyclohexy…

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)	2.41	8.36	-41.8	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(butylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(butylamino)ethyl]-[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)	1.35	7.03	-42.89	2	5	1	56	235.311	6	↓ MOL2 SDF SMILES Flexibase

53523156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-methylpropyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R)-1-methylpropyl]amino…

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)	1.47	6.84	-39.74	2	5	1	56	235.311	5	↓ MOL2 SDF SMILES Flexibase

53523160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-methylpropyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S)-1-methylpropyl]amino…

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)	1.47	6.83	-39.7	2	5	1	56	235.311	5	↓ MOL2 SDF SMILES Flexibase

53523164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-2-methoxy-1-methyl-ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S)-2-methoxy-1-methyl-e…

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)	0.58	5.24	-39.4	2	6	1	65	251.31	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	4	-11.85	1	6	0	61	250.302	6	↓ MOL2 SDF SMILES Flexibase

53523168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-2-methoxy-1-methyl-ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R)-2-methoxy-1-methyl-e…

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)	0.58	5.24	-40.39	2	6	1	65	251.31	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	4.01	-11.54	1	6	0	61	250.302	6	↓ MOL2 SDF SMILES Flexibase

53523172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(2S)-tetrahydrofuran-2-yl…

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)	0.29	5.86	-41.61	2	6	1	65	263.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	4.43	-13.79	1	6	0	61	262.313	5	↓ MOL2 SDF SMILES Flexibase

53523174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(2R)-tetrahydrofuran-2-yl…

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)	0.29	5.87	-40.86	2	6	1	65	263.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	4.53	-12.19	1	6	0	61	262.313	5	↓ MOL2 SDF SMILES Flexibase

53523178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[4-(propylamino)butyl]-[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)	1.33	7.8	-45.13	2	5	1	56	249.338	7	↓ MOL2 SDF SMILES Flexibase

53523183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(isopropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[4-(isopropylamino)butyl]-[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)	1.48	7.58	-43.12	2	5	1	56	249.338	6	↓ MOL2 SDF SMILES Flexibase

53523186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(cyclopropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[4-(cyclopropylamino)butyl]-[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)	1.17	7.77	-43.29	2	5	1	56	247.322	6	↓ MOL2 SDF SMILES Flexibase

53523189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(tert-butylamino)butyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[4-(tert-butylamino)butyl]-[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)	1.99	8.01	-42.11	2	5	1	56	263.365	6	↓ MOL2 SDF SMILES Flexibase

53523192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(isobutylamino)butyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[4-(isobutylamino)butyl]-[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)	1.58	8.48	-45.09	2	5	1	56	263.365	7	↓ MOL2 SDF SMILES Flexibase

53523193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-methoxyethylamino)butyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[4-(2-methoxyethylamino)butyl]…

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)	0.44	6.18	-44.48	2	6	1	65	265.337	8	↓ MOL2 SDF SMILES Flexibase

53523196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-methylbutyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R)-1-methylbutyl]amino]…

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)	2.03	7.6	-40.68	2	5	1	56	249.338	6	↓ MOL2 SDF SMILES Flexibase

53523199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-methylbutyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S)-1-methylbutyl]amino]…

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)	2.03	7.59	-40.63	2	5	1	56	249.338	6	↓ MOL2 SDF SMILES Flexibase

53523202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(isopentylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(isopentylamino)ethyl]-[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)	1.56	7.54	-43.47	2	5	1	56	249.338	6	↓ MOL2 SDF SMILES Flexibase

53523203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3-methoxypropylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(3-methoxypropylamino)ethyl…

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)	0.17	5.32	-45.16	2	6	1	65	251.31	7	↓ MOL2 SDF SMILES Flexibase

53523206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(1-ethylpropylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(1-ethylpropylamino)ethyl]-…

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)	2.01	7.45	-40.25	2	5	1	56	249.338	6	↓ MOL2 SDF SMILES Flexibase

53523210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(3R)-1,1-dioxothiolan-3-y…

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)	-0.22	3.29	-63.34	2	7	1	90	297.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.22	2.12	-19.93	1	7	0	85	296.352	4	↓ MOL2 SDF SMILES Flexibase

53523214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(3S)-1,1-dioxothiolan-3-y…

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)	-0.22	3.3	-63.47	2	7	1	90	297.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.22	2.15	-20.81	1	7	0	85	296.352	4	↓ MOL2 SDF SMILES Flexibase

53523217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(cyclohexylmethylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(cyclohexylmethylamino)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)	2.20	8.83	-44.47	2	5	1	56	275.376	5	↓ MOL2 SDF SMILES Flexibase

53523220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(allylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(allylamino)ethyl]-[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)	0.56	6.06	-41.95	2	5	1	56	219.268	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.69	-10.79	1	5	0	51	218.26	5	↓ MOL2 SDF SMILES Flexibase

53523224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S,3R)-3-methylcyclohexyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S,3R)-3-methylcyclohexy…

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)	2.17	8.49	-42.64	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S,3S)-3-methylcyclohexyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S,3S)-3-methylcyclohexy…

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)	2.17	8.26	-42.46	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R,3R)-3-methylcyclohexyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R,3R)-3-methylcyclohexy…

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)	2.17	8.26	-42.63	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R,3S)-3-methylcyclohexyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R,3S)-3-methylcyclohexy…

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)	2.17	8.48	-42.78	2	5	1	56	275.376	4	↓ MOL2 SDF SMILES Flexibase

53523235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(cyclopentylmethylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(cyclopentylmethylamino)eth…

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)	1.70	8.16	-44.26	2	5	1	56	261.349	5	↓ MOL2 SDF SMILES Flexibase

53523239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S)-1-[(2S)-tetrahydrofu…

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)	0.97	6.59	-39.7	2	6	1	65	277.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.32	-11.89	1	6	0	61	276.34	5	↓ MOL2 SDF SMILES Flexibase

53523243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R)-1-[(2S)-tetrahydrofu…

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)	0.97	6.3	-40.11	2	6	1	65	277.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.1	-11.9	1	6	0	61	276.34	5	↓ MOL2 SDF SMILES Flexibase

53523247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S)-1-[(2R)-tetrahydrofu…

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)	0.97	6.33	-39.43	2	6	1	65	277.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.09	-12.21	1	6	0	61	276.34	5	↓ MOL2 SDF SMILES Flexibase

53523252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R)-1-[(2R)-tetrahydrofu…

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)	0.97	6.55	-40.37	2	6	1	65	277.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.67	-11.34	1	6	0	61	276.34	5	↓ MOL2 SDF SMILES Flexibase

53523256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2-ethoxyethylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(2-ethoxyethylamino)ethyl]-…

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)	0.27	5.61	-41.75	2	6	1	65	251.31	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.27	4.26	-11.96	1	6	0	61	250.302	7	↓ MOL2 SDF SMILES Flexibase

53523261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(3S)-tetrahydrofuran-3-yl]methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(3S)-tetrahydrofuran-3-yl…

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)	0.40	5.62	-47.26	2	6	1	65	263.321	5	↓ MOL2 SDF SMILES Flexibase

53523265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(3R)-tetrahydrofuran-3-yl]methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(3R)-tetrahydrofuran-3-yl…

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)	0.40	5.63	-47.38	2	6	1	65	263.321	5	↓ MOL2 SDF SMILES Flexibase

53523269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(isohexylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(isohexylamino)ethyl]-[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)	1.84	8.32	-43.88	2	5	1	56	263.365	7	↓ MOL2 SDF SMILES Flexibase

53523274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-(3-thienyl)ethylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[2-(3-thienyl)ethylamino]et…

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)	1.30	8.2	-48.07	2	5	1	56	289.384	6	↓ MOL2 SDF SMILES Flexibase

53523278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(3,3-dimethylbutylamino)eth…

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)	1.88	7.92	-43.93	2	5	1	56	263.365	6	↓ MOL2 SDF SMILES Flexibase

53523283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2-methylsulfonylethylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(2-methylsulfonylethylamino…

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)	-0.69	3.03	-59.28	2	7	1	90	285.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	1.68	-22.28	1	7	0	85	284.341	6	↓ MOL2 SDF SMILES Flexibase

53523285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3-furylmethylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-(3-furylmethylamino)ethyl]-…

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)	0.61	6.48	-44.53	2	6	1	69	259.289	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	5.12	-13.06	1	6	0	64	258.281	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35422
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 = 35422 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35422&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": "35422"        

    });
</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