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PUBCHEM-ZINC06522385

 MMsINC code: MMs03780718
Type: Neutral
Formula: C16H12N4
SMILES:   n1n(nc2c1cccc2)\C(=C/c1ccc(cc1)C)\C#N
InChI:   InChI=1/C16H12N4/c1-12-6-8-13(9-7-12)10-14(11-17)20-18-15-4-2-3-5-16(15)19-20/h2-10H,1H3/b14-10-

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Potential Energy
Epot(MMFF94)=95.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.3 g/mol  logS: -4.24123  SlogP: 3.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775957  Sterimol/B1: 2.93714  Sterimol/B2: 3.06577  Sterimol/B3: 3.44064
  Sterimol/B4: 9.09262  Sterimol/L: 12.5435 
 
 Surface and Volume Properties
  Accessible surface: 478.606  Positive charged surface: 264.923  Negative charged surface: 213.683  Volume: 255.125
  Hydrophobic surface: 371.881  Hydrophilic surface: 106.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.