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PUBCHEM-ZINC00337338

 MMsINC code: MMs02658196
Type: Neutral
Formula: C8H6BrN
SMILES:   Brc1cc(ccc1C#N)C
InChI:   InChI=1/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.047 g/mol  logS: -3.30012  SlogP: 2.6292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211725  Sterimol/B1: 2.1644  Sterimol/B2: 2.51217  Sterimol/B3: 3.8294
  Sterimol/B4: 4.79003  Sterimol/L: 10.7514 
 
 Surface and Volume Properties
  Accessible surface: 342.617  Positive charged surface: 135.715  Negative charged surface: 206.901  Volume: 155.375
  Hydrophobic surface: 274.249  Hydrophilic surface: 68.368
 
 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.