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ENAMINE-ZINC04206424

 MMsINC code: MMs01534205
Type: Neutral
Formula: C9H8BrN
SMILES:   BrC(Cc1ccccc1)C#N
InChI:   InChI=1/C9H8BrN/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9H,6H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.074 g/mol  logS: -2.89081  SlogP: 2.93605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873311  Sterimol/B1: 3.02601  Sterimol/B2: 3.4059  Sterimol/B3: 3.65634
  Sterimol/B4: 3.94234  Sterimol/L: 12.0048 
 
 Surface and Volume Properties
  Accessible surface: 361.335  Positive charged surface: 153.823  Negative charged surface: 207.512  Volume: 171.375
  Hydrophobic surface: 218.311  Hydrophilic surface: 143.024
 
 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.