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)	2.42	10.04	-25.13	1	9	0	93	458.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	10.47	-50.84	2	9	1	94	459.456	5	↓ MOL2 SDF SMILES Flexibase

10498878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-phenylpyrazol-4-yl)methyl]-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-te N-[(1-phenylpyrazol-4-yl)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)	2.41	0.43	-21.08	1	9	0	93	470.459	6	↓ MOL2 SDF SMILES Flexibase

10506418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3. N-(2,5-dioxabicyclo[4.4.0]deca-6…

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)	2.57	-0.42	-21.59	1	9	0	93	448.405	4	↓ MOL2 SDF SMILES Flexibase

10506523

Analogs

25155446

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-furylmethyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(2-furylmethyl)-1-[7-(trifluor…

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)	2.02	0.18	-18.1	1	8	0	88	394.357	5	↓ MOL2 SDF SMILES Flexibase

10506559

Analogs

11775278
11775283
24839448
25145483
25145487

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantyl)-1-[9-(trifluoromethyl)-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl]-piper N-(1-adamantyl)-1-[9-(trifluorom…

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)	4.29	-0.78	-17.53	1	7	0	75	448.493	4	↓ MOL2 SDF SMILES Flexibase

10506573

Analogs

10506577

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methylindolin-1-yl)-[1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-y (2-methylindolin-1-yl)-[1-[7-(tr…

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)	3.63	1.67	-20.78	0	7	0	66	430.434	3	↓ MOL2 SDF SMILES Flexibase

10506577

Analogs

10506573

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methylindolin-1-yl)-[1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-y (2-methylindolin-1-yl)-[1-[7-(tr…

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)	3.63	1.61	-14.77	0	7	0	66	430.434	3	↓ MOL2 SDF SMILES Flexibase

10506588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-quinolin-1-yl-[1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetra 3,4-dihydro-2H-quinolin-1-yl-[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)	3.81	1.17	-19.66	0	7	0	66	430.434	3	↓ MOL2 SDF SMILES Flexibase

10506621

Analogs

25156742

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzo[1,3]dioxol-5-ylmethyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tet N-(benzo[1,3]dioxol-5-ylmethyl)-…

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)	2.65	-1.17	-20.62	1	9	0	93	448.405	5	↓ MOL2 SDF SMILES Flexibase

10506773

Analogs

10506778
13022151
29368444
29695968

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethylhexyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pipe N-(2-ethylhexyl)-1-[7-(trifluoro…

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)	4.55	0.68	-17.81	1	7	0	75	426.487	9	↓ MOL2 SDF SMILES Flexibase

10506778

Analogs

13022151
29368444
29695968
10506773

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethylhexyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pipe N-(2-ethylhexyl)-1-[7-(trifluoro…

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)	4.55	0.7	-17.7	1	7	0	75	426.487	9	↓ MOL2 SDF SMILES Flexibase

10506848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen- N-[(4-chlorophenyl)methyl]-1-[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)	3.44	-0.48	-17.87	1	7	0	75	438.841	5	↓ MOL2 SDF SMILES Flexibase

10506970

Analogs

30996858
39548139

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenethyl-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-piperidin N-phenethyl-1-[7-(trifluoromethy…

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)	3.17	-0.19	-20.12	1	7	0	75	418.423	6	↓ MOL2 SDF SMILES Flexibase

10506986

Analogs

10057627

Draw Identity 99% 90% 80% 70%

Popular Name: (4-phenylpiperazin-1-yl)-[1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4 (4-phenylpiperazin-1-yl)-[1-[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)	3.20	-1.09	-18.3	0	8	0	69	459.476	4	↓ MOL2 SDF SMILES Flexibase

10507115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(2-bromophenyl)-1-[7-(trifluor…

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)	3.82	-0.09	-16.61	1	7	0	75	469.265	4	↓ MOL2 SDF SMILES Flexibase

10507165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(4-bromophenyl)-1-[7-(trifluor…

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	-0.3	-19.61	1	7	0	75	469.265	4	↓ MOL2 SDF SMILES Flexibase

10507371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-p N-(3-methoxyphenyl)-1-[7-(triflu…

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)	3.09	0.49	-19.45	1	8	0	84	420.395	5	↓ MOL2 SDF SMILES Flexibase

10507438

Analogs

62581875

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-p N-(2-methoxyphenyl)-1-[7-(triflu…

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)	3.07	0.6	-18.38	1	8	0	84	420.395	5	↓ MOL2 SDF SMILES Flexibase

10507529

Analogs

31968495
48300485

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dimethylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(2,3-dimethylphenyl)-1-[7-(tri…

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)	3.86	1.3	-19.79	1	7	0	75	418.423	4	↓ MOL2 SDF SMILES Flexibase

10507690

Analogs

25803755
31968495

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(3,4-dimethylphenyl)-1-[7-(tri…

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)	3.88	1.08	-19.27	1	7	0	75	418.423	4	↓ MOL2 SDF SMILES Flexibase

10507824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pi N-(2-chlorophenyl)-1-[7-(trifluo…

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)	3.69	0.48	-16.62	1	7	0	75	424.814	4	↓ MOL2 SDF SMILES Flexibase

10507847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dichlorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(3,4-dichlorophenyl)-1-[7-(tri…

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)	4.34	0.19	-18.75	1	7	0	75	459.259	4	↓ MOL2 SDF SMILES Flexibase

10507905

Analogs

10508207
11223065
11762192
11764440
12844633

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-dimethylaminophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4 N-(4-dimethylaminophenyl)-1-[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)	3.16	0.48	-19.96	1	8	0	78	433.438	5	↓ MOL2 SDF SMILES Flexibase

10507966

Analogs

10511098
12809183
45667472

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dichlorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(2,5-dichlorophenyl)-1-[7-(tri…

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)	4.34	0.33	-17.43	1	7	0	75	459.259	4	↓ MOL2 SDF SMILES Flexibase

10507985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-p N-(4-methoxyphenyl)-1-[7-(triflu…

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)	3.12	0.45	-20.09	1	8	0	84	420.395	5	↓ MOL2 SDF SMILES Flexibase

10508069

Analogs

12897254

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pi N-(3-fluorophenyl)-1-[7-(trifluo…

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)	3.20	1.21	-18.55	1	7	0	75	408.359	4	↓ MOL2 SDF SMILES Flexibase

10508207

Analogs

12844633
10507905

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-diethylaminophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4- N-(4-diethylaminophenyl)-1-[7-(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)	3.91	0.95	-19.34	1	8	0	78	461.492	7	↓ MOL2 SDF SMILES Flexibase

10508375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(trifluoromethyl)phenyl]-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetra N-[3-(trifluoromethyl)phenyl]-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)	3.93	2.63	-18.61	1	7	0	75	458.366	5	↓ MOL2 SDF SMILES Flexibase

10508533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetra N-(5-chloro-2-methoxy-phenyl)-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)	3.72	0.44	-18.99	1	8	0	84	454.84	5	↓ MOL2 SDF SMILES Flexibase

10508636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclohexyl cyclohexyl

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)	4.02	2.13	-14.73	0	7	0	72	397.401	5	↓ MOL2 SDF SMILES Flexibase

10508648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl) (4-bromophenyl)

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)	4.03	2.28	-15.88	0	7	0	72	470.249	5	↓ MOL2 SDF SMILES Flexibase

10508665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl) (4-chlorophenyl)

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)	3.90	2.89	-15.92	0	7	0	72	425.798	5	↓ MOL2 SDF SMILES Flexibase

10508805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.23	1.58	-22.35	1	9	0	101	448.405	6	↓ MOL2 SDF SMILES Flexibase

10508831

Analogs

11203436
11222384

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-dimethylphenyl) (2,6-dimethylphenyl)

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)	4.02	3.61	-17.01	0	7	0	72	419.407	5	↓ MOL2 SDF SMILES Flexibase

10508869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-cyanophenyl) (4-cyanophenyl)

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)	2.98	4.42	-18.68	0	8	0	96	416.363	5	↓ MOL2 SDF SMILES Flexibase

10508883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl) (3-chlorophenyl)

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)	3.88	2.88	-15.96	0	7	0	72	425.798	5	↓ MOL2 SDF SMILES Flexibase

10509058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-naphthyl 1-naphthyl

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)	4.38	3.12	-18.66	0	7	0	72	441.413	5	↓ MOL2 SDF SMILES Flexibase

10509065

Analogs

10510357
10511719

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-tert-butylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl N-(4-tert-butylphenyl)-1-[7-(tri…

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	1.61	-19.07	1	7	0	75	446.477	5	↓ MOL2 SDF SMILES Flexibase

10509214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pi N-(2-fluorophenyl)-1-[7-(trifluo…

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)	3.18	1.23	-17.08	1	7	0	75	408.359	4	↓ MOL2 SDF SMILES Flexibase

10509331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-dihydrothiazol-2-yl)-1-[9-(trifluoromethyl)-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen N-(4,5-dihydrothiazol-2-yl)-1-[9…

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)	1.66	-2.55	-21.76	1	8	0	87	399.402	4	↓ MOL2 SDF SMILES Flexibase

10509352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dichlorophenyl)-1-[9-(trifluoromethyl)-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl N-(3,5-dichlorophenyl)-1-[9-(tri…

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)	4.34	0.18	-18.93	1	7	0	75	459.259	4	↓ MOL2 SDF SMILES Flexibase

10509404

Analogs

20735300
25805620

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzothiazol-2-yl-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-p N-benzothiazol-2-yl-1-[7-(triflu…

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	10.34	-25.66	1	8	0	88	447.446	4	↓ MOL2 SDF SMILES Flexibase

10510078

Analogs

11288088

Draw Identity 99% 90% 80% 70%

Popular Name: 2-naphthyl 2-naphthyl

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)	4.41	3.15	-17.7	0	7	0	72	441.413	5	↓ MOL2 SDF SMILES Flexibase

10510121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-phenylazophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl] N-(4-phenylazophenyl)-1-[7-(trif…

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)	5.25	0.73	-24.94	1	9	0	100	494.481	6	↓ MOL2 SDF SMILES Flexibase

10510141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-butylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(4-butylphenyl)-1-[7-(trifluor…

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)	4.92	1.18	-19.12	1	7	0	75	446.477	7	↓ MOL2 SDF SMILES Flexibase

10510357

Analogs

10511719
10509065

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-isopropylphenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl] N-(4-isopropylphenyl)-1-[7-(trif…

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)	4.57	1.26	-19.19	1	7	0	75	432.45	5	↓ MOL2 SDF SMILES Flexibase

10510447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylsulfamoyl)phenyl]-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tet N-[3-(dimethylsulfamoyl)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)	2.35	-3.54	-29.44	1	10	0	112	497.503	6	↓ MOL2 SDF SMILES Flexibase

10510533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-1-[7-(trifluoromethyl)-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-pip N-(4-cyanophenyl)-1-[7-(trifluor…

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)	2.81	1.82	-22.41	1	8	0	99	415.379	4	↓ MOL2 SDF SMILES Flexibase

10510570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	3.74	1.94	-16.7	1	9	0	101	462.432	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6317
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 = 6317 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6317&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": "6317"        

    });
</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