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PUBCHEM-ZINC03130544

 MMsINC code: MMs02998536
Type: Neutral
Formula: C9H7Br2N
SMILES:   BrCc1cccc(CBr)c1C#N
InChI:   InChI=1/C9H7Br2N/c10-4-7-2-1-3-8(5-11)9(7)6-12/h1-3H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.97 g/mol  logS: -3.86999  SlogP: 3.88088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0969024  Sterimol/B1: 2.26547  Sterimol/B2: 2.56389  Sterimol/B3: 3.87702
  Sterimol/B4: 7.27714  Sterimol/L: 10.5009 
 
 Surface and Volume Properties
  Accessible surface: 397.341  Positive charged surface: 135.527  Negative charged surface: 261.814  Volume: 197.625
  Hydrophobic surface: 160.251  Hydrophilic surface: 237.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.