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PUBCHEM-ZINC05934150

 MMsINC code: MMs03451973
Type: Neutral
Formula: C8H6BrN
SMILES:   BrC(C#N)c1ccccc1
InChI:   InChI=1/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.047 g/mol  logS: -2.82934  SlogP: 2.74168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127968  Sterimol/B1: 3.57382  Sterimol/B2: 3.63708  Sterimol/B3: 3.96177
  Sterimol/B4: 4.1818  Sterimol/L: 9.92345 
 
 Surface and Volume Properties
  Accessible surface: 343.36  Positive charged surface: 126.042  Negative charged surface: 217.319  Volume: 154.375
  Hydrophobic surface: 190.507  Hydrophilic surface: 152.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.