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PUBCHEM-ZINC06486992

 MMsINC code: MMs03761814
Type: Neutral
Formula: C14H12N2
SMILES:   N#CC(C#N)=C\C(=C/c1ccc(cc1)C)\C
InChI:   InChI=1/C14H12N2/c1-11-3-5-13(6-4-11)7-12(2)8-14(9-15)10-16/h3-8H,1-2H3/b12-7-

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Potential Energy
Epot(MMFF94)=68.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.264 g/mol  logS: -4.56563  SlogP: 3.37189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651507  Sterimol/B1: 3.22416  Sterimol/B2: 3.88819  Sterimol/B3: 5.04524
  Sterimol/B4: 5.13591  Sterimol/L: 12.2252 
 
 Surface and Volume Properties
  Accessible surface: 442.43  Positive charged surface: 226.973  Negative charged surface: 215.457  Volume: 223.75
  Hydrophobic surface: 307.648  Hydrophilic surface: 134.782
 
 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.