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SIAL-ZINC04532748

 MMsINC code: MMs03918434
Type: Neutral
Formula: C10H7BrN2
SMILES:   BrCc1cc(C)c(cc1C#N)C#N
InChI:   InChI=1/C10H7BrN2/c1-7-2-8(4-11)10(6-13)3-9(7)5-12/h2-3H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.084 g/mol  logS: -3.62775  SlogP: 2.89969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520621  Sterimol/B1: 2.45562  Sterimol/B2: 2.50798  Sterimol/B3: 3.85773
  Sterimol/B4: 5.4722  Sterimol/L: 10.7544 
 
 Surface and Volume Properties
  Accessible surface: 395.427  Positive charged surface: 162.524  Negative charged surface: 232.903  Volume: 191
  Hydrophobic surface: 166.686  Hydrophilic surface: 228.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.