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CHEMBLOCK-ZINC00042426

 MMsINC code: MMs00488109
Type: Neutral
Formula: C13H12N2
SMILES:   N#CC(=Cc1c(cc(cc1C)C)C)C#N
InChI:   InChI=1/C13H12N2/c1-9-4-10(2)13(11(3)5-9)6-12(7-14)8-15/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.253 g/mol  logS: -4.05035  SlogP: 3.04243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107948  Sterimol/B1: 2.99007  Sterimol/B2: 4.04333  Sterimol/B3: 4.23412
  Sterimol/B4: 5.37326  Sterimol/L: 12.9633 
 
 Surface and Volume Properties
  Accessible surface: 418.017  Positive charged surface: 225.18  Negative charged surface: 192.837  Volume: 209.375
  Hydrophobic surface: 285.188  Hydrophilic surface: 132.829
 
 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.