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ALFAAESAR-ZINC00159226

 MMsINC code: MMs00020389
Type: Neutral
Formula: C9H6N2
SMILES:   N#Cc1cc(cc(c1)C)C#N
InChI:   InChI=1/C9H6N2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.161 g/mol  logS: -2.56066  SlogP: 1.73839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243938  Sterimol/B1: 2.10336  Sterimol/B2: 2.51222  Sterimol/B3: 5.37746
  Sterimol/B4: 5.38098  Sterimol/L: 8.82559 
 
 Surface and Volume Properties
  Accessible surface: 340.437  Positive charged surface: 170.732  Negative charged surface: 169.705  Volume: 148.75
  Hydrophobic surface: 182.018  Hydrophilic surface: 158.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.