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NCID-ZINC00391011

 MMsINC code: MMs02214719
Type: Neutral
Formula: C12H10N2
SMILES:   N#CC(=C(C)c1ccc(cc1)C)C#N
InChI:   InChI=1/C12H10N2/c1-9-3-5-11(6-4-9)10(2)12(7-13)8-14/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.226 g/mol  logS: -3.43291  SlogP: 2.81569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102539  Sterimol/B1: 3.23985  Sterimol/B2: 3.38374  Sterimol/B3: 3.7898
  Sterimol/B4: 4.78827  Sterimol/L: 12.9527 
 
 Surface and Volume Properties
  Accessible surface: 405.995  Positive charged surface: 213.626  Negative charged surface: 192.369  Volume: 195.375
  Hydrophobic surface: 273.194  Hydrophilic surface: 132.801
 
 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.