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CHEMBRIDGE-ZINC02870850

 MMsINC code: MMs00730194
Type: Neutral
Formula: C15H16N4O4
SMILES:   O(N=[N+]([O-])Cc1ccccc1)CON=[N+]([O-])Cc1ccccc1
InChI:   InChI=1/C15H16N4O4/c20-18(11-14-7-3-1-4-8-14)16-22-13-23-17-19(21)12-15-9-5-2-6-10-15/h1-10H,11-13H2/b18-16+,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -3.84282  SlogP: 3.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873936  Sterimol/B1: 2.097  Sterimol/B2: 3.07028  Sterimol/B3: 5.469
  Sterimol/B4: 5.69898  Sterimol/L: 18.2184 
 
 Surface and Volume Properties
  Accessible surface: 605.792  Positive charged surface: 314.258  Negative charged surface: 291.534  Volume: 291.625
  Hydrophobic surface: 474.252  Hydrophilic surface: 131.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.