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CHEMBLOCK-ZINC02876972

 MMsINC code: MMs00534201
Type: Neutral
Formula: C21H15BrN2O
SMILES:   Brc1cc(-c2[nH]c(c(n2)-c2ccccc2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C21H15BrN2O/c22-16-11-12-18(25)17(13-16)21-23-19(14-7-3-1-4-8-14)20(24-21)15-9-5-2-6-10-15/h1-13,25H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.268 g/mol  logS: -8.19356  SlogP: 5.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368206  Sterimol/B1: 2.80014  Sterimol/B2: 2.84832  Sterimol/B3: 3.34195
  Sterimol/B4: 9.2787  Sterimol/L: 14.7953 
 
 Surface and Volume Properties
  Accessible surface: 604.225  Positive charged surface: 293.071  Negative charged surface: 311.154  Volume: 338
  Hydrophobic surface: 549.147  Hydrophilic surface: 55.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.