ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

9560755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-N-(4-methoxyphenyl)-trioxo-BLAHsulfonamide ethyl-N-(4-methoxyphenyl)-trioxo…

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)	1.40	4.68	-16.75	2	10	0	140	443.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.69	-40.18	1	10	-1	143	442.429	5	↓ MOL2 SDF SMILES Flexibase

9560759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-methyl-trioxo-BLAHsulfonamide N-(4-methoxyphenyl)-methyl-triox…

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)	1.03	3.77	-17.15	2	10	0	140	429.41	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	3.81	-40.51	1	10	-1	143	428.402	4	↓ MOL2 SDF SMILES Flexibase

10499698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[4-(2-morpholinothiazol-4-yl)phenyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide 1-ethyl-N-[4-(2-morpholinothiazo…

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	-4.91	-25.06	2	9	0	109	477.546	5	↓ MOL2 SDF SMILES Flexibase

27315894

Analogs

25149463

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide 1-ethyl-N-[(3-methoxyphenyl)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)	1.00	7.29	-20.47	1	7	0	84	367.405	5	↓ MOL2 SDF SMILES Flexibase

32474197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methyl-2-phenyl-propyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide N-(2-methyl-2-phenyl-propyl)-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)	1.68	5.43	-22.18	3	6	0	95	337.379	4	↓ MOL2 SDF SMILES Flexibase

44995126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(methylamino)-3-oxo-propyl]-2,3-dioxo-4H-quinoxaline-6-carboxylic 1-[3-(methylamino)-3-oxo-propyl]…

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)	-0.49	2.92	-48.33	2	8	-1	124	290.255	4	↓ MOL2 SDF SMILES Flexibase

50661505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2,3-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydroquinoxaline-6- N-[(3-fluorophenyl)methyl]-2,3-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)	0.59	6.86	-15.62	2	7	0	95	397.406	5	↓ MOL2 SDF SMILES Flexibase

50661508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2,3-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydroquinoxaline-6- N-[(3-fluorophenyl)methyl]-2,3-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)	0.59	6.78	-17.35	2	7	0	95	397.406	5	↓ MOL2 SDF SMILES Flexibase

35368934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-bromothiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-bromothiophene-2-carbonyl)-…

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)	2.00	4.38	-13.22	2	5	0	83	351.181	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	2.27	-45.1	1	5	-1	86	350.173	2	↓ MOL2 SDF SMILES Flexibase

35368935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-methylfuran-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-methylfuran-2-carbonyl)-1,4…

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)	0.64	3.97	-13.28	2	6	0	96	270.244	2	↓ MOL2 SDF SMILES Flexibase

35368936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2,5-dimethylfuran-3-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(2,5-dimethylfuran-3-carbonyl)…

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	4.44	-15.18	2	6	0	96	284.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.27	-53.6	1	6	-1	99	283.263	2	↓ MOL2 SDF SMILES Flexibase

35368937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3-methylthiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(3-methylthiophene-2-carbonyl)…

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)	1.44	4.33	-14.3	2	5	0	83	286.312	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	2.22	-52.55	1	5	-1	86	285.304	2	↓ MOL2 SDF SMILES Flexibase

35368938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-methylthiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-methylthiophene-2-carbonyl)…

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)	1.29	4.56	-14.77	2	5	0	83	286.312	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	2.38	-52.63	1	5	-1	86	285.304	2	↓ MOL2 SDF SMILES Flexibase

35368939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(furan-3-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(furan-3-carbonyl)-1,4-dihydro…

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)	0.11	2.84	-18.09	2	6	0	96	256.217	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	0.65	-56.38	1	6	-1	99	255.209	2	↓ MOL2 SDF SMILES Flexibase

35368940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3-methylfuran-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(3-methylfuran-2-carbonyl)-1,4…

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)	0.80	3.84	-13.74	2	6	0	96	270.244	2	↓ MOL2 SDF SMILES Flexibase

35368941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-methylfuran-3-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(2-methylfuran-3-carbonyl)-1,4…

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)	0.33	3.62	-15.55	2	6	0	96	270.244	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	1.44	-54.38	1	6	-1	99	269.236	2	↓ MOL2 SDF SMILES Flexibase

35368942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(thiophene-3-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(thiophene-3-carbonyl)-1,4-dih…

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)	0.75	3.73	-14.72	2	5	0	83	272.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	1.55	-55.57	1	5	-1	86	271.277	2	↓ MOL2 SDF SMILES Flexibase

35368943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(thiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(thiophene-2-carbonyl)-1,4-dih…

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)	1.07	3.74	-14.98	2	5	0	83	272.285	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	1.56	-52.82	1	5	-1	86	271.277	2	↓ MOL2 SDF SMILES Flexibase

35368944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(furan-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(furan-2-carbonyl)-1,4-dihydro…

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)	0.42	3.15	-13.93	2	6	0	96	256.217	2	↓ MOL2 SDF SMILES Flexibase

35368945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-bromofuran-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-bromofuran-2-carbonyl)-1,4-…

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)	1.36	3.88	-11.73	2	6	0	96	335.113	2	↓ MOL2 SDF SMILES Flexibase

51171189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-chlorothiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-chlorothiophene-2-carbonyl)…

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)	1.87	4.28	-13.35	2	5	0	83	306.73	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	2.17	-45.07	1	5	-1	86	305.722	2	↓ MOL2 SDF SMILES Flexibase

51171517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(methylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-(5-chloro-2-thienyl)-(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)	1.75	4.71	-60.79	4	5	1	82	322.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.51	-12.55	3	5	0	78	321.789	3	↓ MOL2 SDF SMILES Flexibase

51171518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(methylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-(5-chloro-2-thienyl)-(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)	1.75	4.8	-61.19	4	5	1	82	322.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.57	-11.84	3	5	0	78	321.789	3	↓ MOL2 SDF SMILES Flexibase

48629047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-hydroxy-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-hydroxy-[(3R)-tetrahydrof…

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	-0.05	-13.93	3	6	0	95	262.265	2	↓ MOL2 SDF SMILES Flexibase

48629049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-hydroxy-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-hydroxy-[(3R)-tetrahydrof…

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	-0.29	-14.73	3	6	0	95	262.265	2	↓ MOL2 SDF SMILES Flexibase

48629051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-hydroxy-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-hydroxy-[(3S)-tetrahydrof…

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	-0.18	-14.95	3	6	0	95	262.265	2	↓ MOL2 SDF SMILES Flexibase

48629053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-hydroxy-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-hydroxy-[(3S)-tetrahydrof…

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	0.03	-14.22	3	6	0	95	262.265	2	↓ MOL2 SDF SMILES Flexibase

48629729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-chloro-[(3R)-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)	0.76	3.13	-13.68	2	5	0	75	280.711	2	↓ MOL2 SDF SMILES Flexibase

48629730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-chloro-[(3R)-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)	0.76	3.11	-14.23	2	5	0	75	280.711	2	↓ MOL2 SDF SMILES Flexibase

48629731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-chloro-[(3S)-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)	0.76	3.08	-13.92	2	5	0	75	280.711	2	↓ MOL2 SDF SMILES Flexibase

48629732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-chloro-[(3S)-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)	0.76	3.12	-14.67	2	5	0	75	280.711	2	↓ MOL2 SDF SMILES Flexibase

48630100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-bromo-[(3R)-tetrahydrofur…

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)	0.89	3.19	-13.37	2	5	0	75	325.162	2	↓ MOL2 SDF SMILES Flexibase

48630101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-bromo-[(3R)-tetrahydrofur…

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)	0.89	3.19	-13.93	2	5	0	75	325.162	2	↓ MOL2 SDF SMILES Flexibase

48630102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-bromo-[(3S)-tetrahydrofur…

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)	0.89	3.13	-13.68	2	5	0	75	325.162	2	↓ MOL2 SDF SMILES Flexibase

48630103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-bromo-[(3S)-tetrahydrofur…

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)	0.89	3.2	-14.42	2	5	0	75	325.162	2	↓ MOL2 SDF SMILES Flexibase

20120417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1H-imidazo[4,5-g]quinoxaline-6,7-diol 4-amino-1H-imidazo[4,5-g]quinoxa…

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)	-1.41	-2.91	-28.08	5	7	0	120	217.188	0	↓ MOL2 SDF SMILES Flexibase

17995150

Analogs

39268600

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Methoxyquinoxaline-2,3-diol 6-Methoxyquinoxaline-2,3-diol

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)	-0.23	0.79	-11.78	2	5	0	75	192.174	1	↓ MOL2 SDF SMILES Flexibase

20239683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-1,4-dimethyl-2,3-dioxo-quinoxaline-6-sulfonamide N-(4-bromophenyl)-1,4-dimethyl-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)	2.31	5.46	-39.83	0	7	-1	92	423.268	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	5.33	-16.78	1	7	0	90	424.276	3	↓ MOL2 SDF SMILES Flexibase

20239687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-2,3-dioxo-quinoxaline-6-sulfonamide N-[3,5-bis(trifluoromethyl)pheny…

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)	3.22	6.9	-34.62	0	7	-1	92	480.366	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	6.83	-20.36	1	7	0	90	481.374	5	↓ MOL2 SDF SMILES Flexibase

20239690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,4-dimethyl-quinoxaline-2,3-dione 6-[4-(1,3-benzodioxol-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)	1.23	4.77	-22.08	0	10	0	103	472.523	4	↓ MOL2 SDF SMILES Flexibase

20239695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-1,4-dimethyl-2,3-dioxo-quinoxaline-6-sulfonamide N-(1,5-dimethyl-3-oxo-2-phenyl-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)	0.89	7.33	-26.99	1	10	0	117	455.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	7.4	-53.54	0	10	-1	119	454.488	4	↓ MOL2 SDF SMILES Flexibase

20239701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-benzylpiperazin-1-yl)propyl]-1,4-dimethyl-2,3-dioxo-quinoxaline-6-sulfonamide N-[3-(4-benzylpiperazin-1-yl)pro…

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)	1.40	7.04	-63.1	2	9	1	98	486.618	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	7.1	-56.59	2	9	1	98	486.618	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.72	-20.35	1	9	0	97	485.61	8	↓ MOL2 SDF SMILES Flexibase

36147538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-butylphenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide N-(4-butylphenyl)-1-ethyl-2,3-di…

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)	3.36	9.1	-18.46	2	6	0	84	365.433	6	↓ MOL2 SDF SMILES Flexibase

36163023

Analogs

36163026
6900314

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-cyclohexylpiperazin-1-yl)sulfonyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione 6-(4-cyclohexylpiperazin-1-yl)su…

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)	1.20	2.45	-14.82	2	8	0	106	406.508	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	0.31	-52.36	1	8	-1	109	405.5	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	4.9	-204.23	3	8	3	104	407.516	3	↓ MOL2 SDF SMILES Flexibase

36163026

Analogs

36163023

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-cyclohexylpiperazin-1-yl)sulfonyl-1,4,7-trimethyl-quinoxaline-2,3-dione 6-(4-cyclohexylpiperazin-1-yl)su…

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)	2.23	5.84	-15.79	0	8	0	85	434.562	3	↓ MOL2 SDF SMILES Flexibase

12038378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-(4-methylsulfanylphenyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide 1-ethyl-N-(4-methylsulfanylpheny…

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)	1.93	-1.07	-20.31	2	6	0	84	355.419	4	↓ MOL2 SDF SMILES Flexibase

12041234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-benzyl-4-methoxy-phenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide N-(3-benzyl-4-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)	3.44	0.16	-21.19	2	7	0	93	429.476	6	↓ MOL2 SDF SMILES Flexibase

21533303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-4-[(2,3-dioxo-1H-pyrido[3,2-e]pyrazin-4-yl)methyl]benzamide N-cycloheptyl-4-[(2,3-dioxo-1H-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)	2.55	8.9	-23.46	2	7	0	97	392.459	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	7.85	-52.85	1	7	-1	100	391.451	4	↓ MOL2 SDF SMILES Flexibase

21533305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,3-dioxo-1H-pyrido[3,2-e]pyrazin-4-yl)methyl]-N-(2-furylmethyl)benzamide 4-[(2,3-dioxo-1H-pyrido[3,2-e]py…

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)	0.79	6.91	-22.55	2	8	0	110	376.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.86	-51.74	1	8	-1	113	375.364	5	↓ MOL2 SDF SMILES Flexibase

21533308

Analogs

35450269

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-1H-pyrido[3,2-e]pyrazine-2,3-dione 4-[[4-[4-(furan-2-carbonyl)piper…

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)	0.09	8.45	-24.46	1	10	0	122	459.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	7.4	-53.5	0	10	-1	125	458.454	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7625
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 = 7625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7625&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": "7625"        

    });
</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