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APOLLO-ZINC00160732

 MMsINC code: MMs00045918
Type: Neutral
Formula: C11H7BrN2
SMILES:   BrCC(=C(C#N)C#N)c1ccccc1
InChI:   InChI=1/C11H7BrN2/c12-6-11(10(7-13)8-14)9-4-2-1-3-5-9/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.095 g/mol  logS: -3.73171  SlogP: 2.88227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186043  Sterimol/B1: 3.52844  Sterimol/B2: 3.84065  Sterimol/B3: 4.54247
  Sterimol/B4: 4.78403  Sterimol/L: 12.0379 
 
 Surface and Volume Properties
  Accessible surface: 408.449  Positive charged surface: 166.378  Negative charged surface: 242.072  Volume: 203.375
  Hydrophobic surface: 190.753  Hydrophilic surface: 217.696
 
 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.