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PUBCHEM-ZINC02759583

 MMsINC code: MMs02918123
Type: Neutral
Formula: C19H15BrN2O
SMILES:   Brc1cc2c(nc(cc2C(=O)NC2CC2)-c2ccccc2)cc1
InChI:   InChI=1/C19H15BrN2O/c20-13-6-9-17-15(10-13)16(19(23)21-14-7-8-14)11-18(22-17)12-4-2-1-3-5-12/h1-6,9-11,14H,7-8H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.246 g/mol  logS: -6.1575  SlogP: 4.5565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197749  Sterimol/B1: 2.67793  Sterimol/B2: 2.90174  Sterimol/B3: 3.0473
  Sterimol/B4: 10.8595  Sterimol/L: 14.4427 
 
 Surface and Volume Properties
  Accessible surface: 589.065  Positive charged surface: 272.626  Negative charged surface: 305.368  Volume: 316
  Hydrophobic surface: 491.163  Hydrophilic surface: 97.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.