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PUBCHEM-ZINC06584474

 MMsINC code: MMs03809353
Type: Neutral
Formula: C19H12N4
SMILES:   n1nn(c2c1cccc2)\C(=C/c1cc2c(cc1)cccc2)\C#N
InChI:   InChI=1/C19H12N4/c20-13-17(23-19-8-4-3-7-18(19)21-22-23)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-12H/b17-12-

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Potential Energy
Epot(MMFF94)=97.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.333 g/mol  logS: -5.64519  SlogP: 4.10618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051164  Sterimol/B1: 3.06681  Sterimol/B2: 3.36792  Sterimol/B3: 3.47057
  Sterimol/B4: 6.92315  Sterimol/L: 15.4942 
 
 Surface and Volume Properties
  Accessible surface: 515.044  Positive charged surface: 248.911  Negative charged surface: 256.897  Volume: 285.625
  Hydrophobic surface: 414.534  Hydrophilic surface: 100.51
 
 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.