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PUBCHEM-ZINC00045776

 MMsINC code: MMs02629649
Type: Neutral
Formula: C14H13N3O
SMILES:   O=C(N\N=C\c1ccccc1)c1cc(N)ccc1
InChI:   InChI=1/C14H13N3O/c15-13-8-4-7-12(9-13)14(18)17-16-10-11-5-2-1-3-6-11/h1-10H,15H2,(H,17,18)/b16-10+

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Potential Energy
Epot(MMFF94)=79.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -3.25903  SlogP: 2.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.25776e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10286  Sterimol/B3: 3.45805
  Sterimol/B4: 4.90184  Sterimol/L: 16.8831 
 
 Surface and Volume Properties
  Accessible surface: 489.625  Positive charged surface: 279.834  Negative charged surface: 209.791  Volume: 239.875
  Hydrophobic surface: 356.072  Hydrophilic surface: 133.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.