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OTAVA-ZINC04137230

 MMsINC code: MMs02582892
Type: Neutral
Formula: C9H5BrN2
SMILES:   BrC(C#N)c1ccccc1C#N
InChI:   InChI=1/C9H5BrN2/c10-9(6-12)8-4-2-1-3-7(8)5-11/h1-4,9H/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.057 g/mol  logS: -3.18027  SlogP: 2.61337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122213  Sterimol/B1: 3.72625  Sterimol/B2: 3.7553  Sterimol/B3: 4.13557
  Sterimol/B4: 4.5364  Sterimol/L: 9.76488 
 
 Surface and Volume Properties
  Accessible surface: 359.025  Positive charged surface: 131.389  Negative charged surface: 227.637  Volume: 170.75
  Hydrophobic surface: 171.879  Hydrophilic surface: 187.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.