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CHEMBRIDGE-ZINC00275214

 MMsINC code: MMs00599959
Type: Neutral
Formula: C15H11BrN2O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/c2ccccc2C)cc1
InChI:   InChI=1/C15H11BrN2O/c1-9-4-2-3-5-12(9)17-14-11-8-10(16)6-7-13(11)18-15(14)19/h2-8H,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.17 g/mol  logS: -5.21021  SlogP: 3.83042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137202  Sterimol/B1: 2.43024  Sterimol/B2: 3.46847  Sterimol/B3: 4.73594
  Sterimol/B4: 7.75897  Sterimol/L: 11.8929 
 
 Surface and Volume Properties
  Accessible surface: 472.059  Positive charged surface: 228.735  Negative charged surface: 243.323  Volume: 258
  Hydrophobic surface: 377.529  Hydrophilic surface: 94.53
 
 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.