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PUBCHEM-ZINC05502702

 MMsINC code: MMs03289695
Type: Neutral
Formula: C13H10N2
SMILES:   N#CC(C#N)=C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C13H10N2/c1-11(8-13(9-14)10-15)7-12-5-3-2-4-6-12/h2-8H,1H3/b11-7-

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Potential Energy
Epot(MMFF94)=64.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.237 g/mol  logS: -4.09171  SlogP: 3.06347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885653  Sterimol/B1: 2.53715  Sterimol/B2: 2.96652  Sterimol/B3: 4.15848
  Sterimol/B4: 7.34944  Sterimol/L: 11.1701 
 
 Surface and Volume Properties
  Accessible surface: 415.822  Positive charged surface: 204.849  Negative charged surface: 210.972  Volume: 205.25
  Hydrophobic surface: 282.34  Hydrophilic surface: 133.482
 
 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.