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PUBCHEM-ZINC05816684

 MMsINC code: MMs03395780
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C(Nc1ccccc1)N\N=C(/C)\c1cc(N)ccc1
InChI:   InChI=1/C15H16N4O/c1-11(12-6-5-7-13(16)10-12)18-19-15(20)17-14-8-3-2-4-9-14/h2-10H,16H2,1H3,(H2,17,19,20)/b18-11-

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Potential Energy
Epot(MMFF94)=90.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.46237  SlogP: 2.8145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391087  Sterimol/B1: 2.13173  Sterimol/B2: 3.00756  Sterimol/B3: 3.25096
  Sterimol/B4: 7.02836  Sterimol/L: 16.895 
 
 Surface and Volume Properties
  Accessible surface: 532.018  Positive charged surface: 319.149  Negative charged surface: 212.869  Volume: 264.375
  Hydrophobic surface: 396.406  Hydrophilic surface: 135.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.