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PUBCHEM-ZINC00873677

 MMsINC code: MMs02740317
Type: Neutral
Formula: C15H12N6
SMILES:   n1n(nnc1-c1ccc(N)cc1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C15H12N6/c16-9-11-1-3-12(4-2-11)10-21-19-15(18-20-21)13-5-7-14(17)8-6-13/h1-8H,10,17H2

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Potential Energy
Epot(MMFF94)=78.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.303 g/mol  logS: -3.75484  SlogP: 2.10868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775453  Sterimol/B1: 3.29582  Sterimol/B2: 3.58998  Sterimol/B3: 4.22255
  Sterimol/B4: 5.73044  Sterimol/L: 16.4982 
 
 Surface and Volume Properties
  Accessible surface: 523.531  Positive charged surface: 288.649  Negative charged surface: 234.883  Volume: 261.125
  Hydrophobic surface: 315.573  Hydrophilic surface: 207.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.