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

61700718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]aniline 4-methyl-3-nitro-N-[(1S)-1-[(2S)…

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)	3.50	6.83	-7.4	1	5	0	67	250.298	4	↓ MOL2 SDF SMILES Flexibase

61700719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]aniline 4-methyl-3-nitro-N-[(1R)-1-[(2S)…

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)	3.50	6.43	-7.97	1	5	0	67	250.298	4	↓ MOL2 SDF SMILES Flexibase

61700720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]aniline 4-methyl-3-nitro-N-[(1S)-1-[(2R)…

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)	3.50	6.42	-8.06	1	5	0	67	250.298	4	↓ MOL2 SDF SMILES Flexibase

61700721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]aniline 4-methyl-3-nitro-N-[(1R)-1-[(2R)…

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)	3.50	6.83	-7.54	1	5	0	67	250.298	4	↓ MOL2 SDF SMILES Flexibase

61700910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]benzene-1,3-diamine 4-methyl-N1-[[(2S)-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)	2.03	3.04	-4.68	3	3	0	47	206.289	3	↓ MOL2 SDF SMILES Flexibase

61700911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]benzene-1,3-diamine 4-methyl-N1-[[(2R)-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)	2.03	3.08	-4.71	3	3	0	47	206.289	3	↓ MOL2 SDF SMILES Flexibase

61701236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-[(2S)-tetrah…

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)	3.03	4.14	-3.74	3	3	0	47	220.316	3	↓ MOL2 SDF SMILES Flexibase

61701237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-[(2S)-tetrah…

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)	3.03	3.73	-4.19	3	3	0	47	220.316	3	↓ MOL2 SDF SMILES Flexibase

61701238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-[(2R)-tetrah…

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)	3.03	3.72	-4.18	3	3	0	47	220.316	3	↓ MOL2 SDF SMILES Flexibase

61701239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-[(2R)-tetrah…

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)	3.03	4.14	-3.64	3	3	0	47	220.316	3	↓ MOL2 SDF SMILES Flexibase

61701533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1,4-dimethyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]benzene-1,3-diamine N1,4-dimethyl-N1-[[(2S)-tetrahyd…

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)	2.27	4.89	-4.98	2	3	0	38	220.316	3	↓ MOL2 SDF SMILES Flexibase

61701534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1,4-dimethyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]benzene-1,3-diamine N1,4-dimethyl-N1-[[(2R)-tetrahyd…

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)	2.27	4.97	-5.65	2	3	0	38	220.316	3	↓ MOL2 SDF SMILES Flexibase

61701542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-ethyl-4-methyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]benzene-1,3-diamine N1-ethyl-4-methyl-N1-[[(2S)-tetr…

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	5.9	-5.29	2	3	0	38	234.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	5.99	-14.44	3	3	0	40	235.351	4	↓ MOL2 SDF SMILES Flexibase

61701543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-ethyl-4-methyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]benzene-1,3-diamine N1-ethyl-4-methyl-N1-[[(2R)-tetr…

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	5.84	-4.6	2	3	0	38	234.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	5.95	-13.78	3	3	0	40	235.351	4	↓ MOL2 SDF SMILES Flexibase

52840250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]benzene-1,2-diamine 4-nitro-N1-[[(2S)-tetrahydrofura…

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)	1.54	3.26	-8.51	3	6	0	93	237.259	4	↓ MOL2 SDF SMILES Flexibase

52840251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]benzene-1,2-diamine 4-nitro-N1-[[(2R)-tetrahydrofura…

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)	1.54	3.29	-8.55	3	6	0	93	237.259	4	↓ MOL2 SDF SMILES Flexibase

52840540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]benzene-1,2-diamine 4-nitro-N1-[(1S)-1-[(2S)-tetrahy…

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)	2.54	4.36	-8.05	3	6	0	93	251.286	4	↓ MOL2 SDF SMILES Flexibase

52840541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]benzene-1,2-diamine 4-nitro-N1-[(1R)-1-[(2S)-tetrahy…

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)	2.54	3.94	-7.96	3	6	0	93	251.286	4	↓ MOL2 SDF SMILES Flexibase

52840542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]benzene-1,2-diamine 4-nitro-N1-[(1S)-1-[(2R)-tetrahy…

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)	2.54	3.93	-8.01	3	6	0	93	251.286	4	↓ MOL2 SDF SMILES Flexibase

52840544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]benzene-1,2-diamine 4-nitro-N1-[(1R)-1-[(2R)-tetrahy…

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)	2.54	4.35	-8.04	3	6	0	93	251.286	4	↓ MOL2 SDF SMILES Flexibase

52840830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-methyl-4-nitro-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]benzene-1,2-diamine N1-methyl-4-nitro-N1-[[(2S)-tetr…

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)	1.78	6.33	-5.9	2	6	0	84	251.286	4	↓ MOL2 SDF SMILES Flexibase

52840832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-methyl-4-nitro-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]benzene-1,2-diamine N1-methyl-4-nitro-N1-[[(2R)-tetr…

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)	1.78	5.94	-5.1	2	6	0	84	251.286	4	↓ MOL2 SDF SMILES Flexibase

52840840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-ethyl-4-nitro-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]benzene-1,2-diamine N1-ethyl-4-nitro-N1-[[(2S)-tetra…

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)	2.16	7.26	-5.67	2	6	0	84	265.313	5	↓ MOL2 SDF SMILES Flexibase

52840841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-ethyl-4-nitro-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]benzene-1,2-diamine N1-ethyl-4-nitro-N1-[[(2R)-tetra…

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)	2.16	6.89	-4.86	2	6	0	84	265.313	5	↓ MOL2 SDF SMILES Flexibase

52856896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]benzonitrile 5-chloro-2-[[(2S)-tetrahydrofura…

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)	2.53	5.31	-6.79	1	3	0	45	236.702	3	↓ MOL2 SDF SMILES Flexibase

52856899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(2R)-tetrahydrofuran-2-yl]methylamino]benzonitrile 5-chloro-2-[[(2R)-tetrahydrofura…

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)	2.53	5.33	-6.84	1	3	0	45	236.702	3	↓ MOL2 SDF SMILES Flexibase

52857042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-[(2S)-tetrah…

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)	3.53	6.4	-5.9	1	3	0	45	250.729	3	↓ MOL2 SDF SMILES Flexibase

52857045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-[(2S)-tetrah…

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)	3.53	5.98	-6.74	1	3	0	45	250.729	3	↓ MOL2 SDF SMILES Flexibase

52857047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-[(2R)-tetrah…

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)	3.53	5.99	-6.77	1	3	0	45	250.729	3	↓ MOL2 SDF SMILES Flexibase

52857049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-[(2R)-tetrah…

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)	3.53	6.41	-6.11	1	3	0	45	250.729	3	↓ MOL2 SDF SMILES Flexibase

52857103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-4-chloro-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]aniline 2-(aminomethyl)-4-chloro-N-methy…

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	5.6	-46.15	3	3	1	40	255.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.19	-3.34	2	3	0	38	254.761	4	↓ MOL2 SDF SMILES Flexibase

52857105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-4-chloro-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]aniline 2-(aminomethyl)-4-chloro-N-methy…

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	5.42	-46.42	3	3	1	40	255.769	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.01	-2.71	2	3	0	38	254.761	4	↓ MOL2 SDF SMILES Flexibase

52857115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-4-chloro-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]aniline 2-(aminomethyl)-4-chloro-N-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)	2.58	6.29	-45.85	3	3	1	40	269.796	5	↓ MOL2 SDF SMILES Flexibase

52857117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-4-chloro-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]aniline 2-(aminomethyl)-4-chloro-N-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)	2.58	6.24	-46.32	3	3	1	40	269.796	5	↓ MOL2 SDF SMILES Flexibase

52857842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(2S)-tetrahydrofura…

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)	2.58	4.17	-11.11	3	3	0	47	270.785	4	↓ MOL2 SDF SMILES Flexibase

52857843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(2R)-tetrahydrofuran-2-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(2R)-tetrahydrofura…

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)	2.58	4.19	-12.91	3	3	0	47	270.785	4	↓ MOL2 SDF SMILES Flexibase

52858271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S)-1-[(2S)-tetrah…

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)	3.57	5.24	-12.28	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

52858273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R)-1-[(2S)-tetrah…

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)	3.57	4.81	-11.18	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

52858274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S)-1-[(2R)-tetrah…

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)	3.57	4.81	-12.4	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

52858276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R)-1-[(2R)-tetrah…

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)	3.57	5.23	-12.28	3	3	0	47	284.812	4	↓ MOL2 SDF SMILES Flexibase

52858528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]benzenecarbothioamide 5-chloro-2-[methyl-[[(2S)-tetrah…

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)	2.82	6.75	-7.17	2	3	0	38	284.812	4	↓ MOL2 SDF SMILES Flexibase

52858529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]benzenecarbothioamide 5-chloro-2-[methyl-[[(2R)-tetrah…

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)	2.82	6.77	-8.24	2	3	0	38	284.812	4	↓ MOL2 SDF SMILES Flexibase

52858542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]benzenecarbothioamide 5-chloro-2-[ethyl-[[(2S)-tetrahy…

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)	3.19	6.93	-5.57	2	3	0	38	298.839	5	↓ MOL2 SDF SMILES Flexibase

52858543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]benzenecarbothioamide 5-chloro-2-[ethyl-[[(2R)-tetrahy…

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)	3.19	6.83	-6.09	2	3	0	38	298.839	5	↓ MOL2 SDF SMILES Flexibase

52859659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]benzonitrile 5-chloro-2-[methyl-[[(2S)-tetrah…

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)	2.77	8.01	-6.09	0	3	0	36	250.729	3	↓ MOL2 SDF SMILES Flexibase

52859660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]benzonitrile 5-chloro-2-[methyl-[[(2R)-tetrah…

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)	2.77	7.5	-6.48	0	3	0	36	250.729	3	↓ MOL2 SDF SMILES Flexibase

52859664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]benzonitrile 5-chloro-2-[ethyl-[[(2S)-tetrahy…

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)	3.15	8.94	-5.76	0	3	0	36	264.756	4	↓ MOL2 SDF SMILES Flexibase

52859665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]benzonitrile 5-chloro-2-[ethyl-[[(2R)-tetrahy…

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)	3.15	8.43	-6.19	0	3	0	36	264.756	4	↓ MOL2 SDF SMILES Flexibase

71522242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]benzonitrile 5-fluoro-2-[[(2S)-tetrahydrofura…

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	4.87	-7.2	1	3	0	45	220.247	3	↓ MOL2 SDF SMILES Flexibase

71522243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[[(2R)-tetrahydrofuran-2-yl]methylamino]benzonitrile 5-fluoro-2-[[(2R)-tetrahydrofura…

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	4.89	-7.34	1	3	0	45	220.247	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5433
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 = 5433 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5433&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": "5433"        

    });
</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