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CHEMBRIDGE-ZINC02870852

 MMsINC code: MMs00730195
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)=112.652 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: 0.0356173  Sterimol/B1: 2.90863  Sterimol/B2: 3.03872  Sterimol/B3: 3.69209
  Sterimol/B4: 5.10529  Sterimol/L: 20.0539 
 
 Surface and Volume Properties
  Accessible surface: 617.813  Positive charged surface: 334.959  Negative charged surface: 282.854  Volume: 293
  Hydrophobic surface: 493.078  Hydrophilic surface: 124.735
 
 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.