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PUBCHEM-ZINC06525361

 MMsINC code: MMs03783319
Type: Neutral
Formula: C8H8N2
SMILES:   NCc1cc(ccc1)C#N
InChI:   InChI=1/C8H8N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.166 g/mol  logS: -1.40073  SlogP: 1.28338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711161  Sterimol/B1: 2.50446  Sterimol/B2: 2.6822  Sterimol/B3: 2.72457
  Sterimol/B4: 6.21824  Sterimol/L: 10.3163 
 
 Surface and Volume Properties
  Accessible surface: 332.415  Positive charged surface: 201.879  Negative charged surface: 130.535  Volume: 140.5
  Hydrophobic surface: 178.839  Hydrophilic surface: 153.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03783320
PUBCHEM-ZINC06525361