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PUBCHEM-ZINC04663779

 MMsINC code: MMs03149552
Type: Neutral
Formula: C14H10N4O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=N\c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C14H10N4O2/c19-18(20)13-3-1-2-10(6-13)8-15-12-4-5-14-11(7-12)9-16-17-14/h1-9H,(H,16,17)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -4.38257  SlogP: 3.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251348  Sterimol/B1: 2.27168  Sterimol/B2: 2.46791  Sterimol/B3: 3.48114
  Sterimol/B4: 6.02983  Sterimol/L: 16.4597 
 
 Surface and Volume Properties
  Accessible surface: 487.868  Positive charged surface: 249.482  Negative charged surface: 232.439  Volume: 240.125
  Hydrophobic surface: 328.392  Hydrophilic surface: 159.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.