UCSF

ZINC52424272

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2010 17 Yes

Popular Name: [1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]triazol-4-yl]methanamine [1-[2-(4-methyl-1,4-diazepan-1-y…

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Download: MOL2 SDF SMILES Flexibase

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Vendors

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.53 3.57 -186.17 5 6 3 67 241.363 4 ↓
Hi High (pH 8-9.5) -0.53 1.71 -89.94 4 6 2 66 240.355 4 ↓
Hi High (pH 8-9.5) -0.53 1.16 -97.81 4 6 2 66 240.355 4 ↓
Hi High (pH 8-9.5) -0.53 -0.8 -47.21 3 6 1 65 239.347 4 ↓
Hi High (pH 8-9.5) -0.53 -1.21 -7.45 2 6 0 63 238.339 4 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.