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ENAMINE-ZINC02166006

 MMsINC code: MMs01248288
Type: Neutral
Formula: C9H9BrN2
SMILES:   Brc1ccc(NCCC#N)cc1
InChI:   InChI=1/C9H9BrN2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,12H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.089 g/mol  logS: -2.53102  SlogP: 2.77468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196869  Sterimol/B1: 2.37365  Sterimol/B2: 2.37644  Sterimol/B3: 2.53527
  Sterimol/B4: 5.22891  Sterimol/L: 14.2349 
 
 Surface and Volume Properties
  Accessible surface: 400.903  Positive charged surface: 194.409  Negative charged surface: 206.494  Volume: 184.75
  Hydrophobic surface: 300.465  Hydrophilic surface: 100.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.