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PUBCHEM-ZINC05816680

 MMsINC code: MMs03395776
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C(Nc1ccccc1)N\N=C(/C)\c1ccc(N)cc1
InChI:   InChI=1/C15H16N4O/c1-11(12-7-9-13(16)10-8-12)18-19-15(20)17-14-5-3-2-4-6-14/h2-10H,16H2,1H3,(H2,17,19,20)/b18-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1953 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: 0.0376074  Sterimol/B1: 2.05869  Sterimol/B2: 3.03858  Sterimol/B3: 3.11105
  Sterimol/B4: 7.52355  Sterimol/L: 16.5354 
 
 Surface and Volume Properties
  Accessible surface: 529.304  Positive charged surface: 318.09  Negative charged surface: 211.214  Volume: 264.5
  Hydrophobic surface: 394.55  Hydrophilic surface: 134.754
 
 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.