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PUBCHEM-ZINC05940369

 MMsINC code: MMs03453894
Type: Neutral
Formula: C15H11N5
SMILES:   n1nn(c2c1cccc2)\C(=C/c1ccc(N)cc1)\C#N
InChI:   InChI=1/C15H11N5/c16-10-13(9-11-5-7-12(17)8-6-11)20-15-4-2-1-3-14(15)18-19-20/h1-9H,17H2/b13-9+

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Potential Energy
Epot(MMFF94)=82.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.288 g/mol  logS: -3.48819  SlogP: 2.53518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121655  Sterimol/B1: 2.46031  Sterimol/B2: 2.72829  Sterimol/B3: 3.42229
  Sterimol/B4: 4.81164  Sterimol/L: 15.9608 
 
 Surface and Volume Properties
  Accessible surface: 474.572  Positive charged surface: 234.596  Negative charged surface: 239.976  Volume: 248.625
  Hydrophobic surface: 312.51  Hydrophilic surface: 162.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.