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PUBCHEM-ZINC05868052

 MMsINC code: MMs03424211
Type: Neutral
Formula: C15H12N4O6
SMILES:   O=C(NNC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H12N4O6/c20-14(9-11-3-1-2-4-13(11)19(24)25)16-17-15(21)10-5-7-12(8-6-10)18(22)23/h1-8H,9H2,(H,16,20)(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.283 g/mol  logS: -5.22533  SlogP: 1.50667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577789  Sterimol/B1: 2.4701  Sterimol/B2: 3.44564  Sterimol/B3: 5.32031
  Sterimol/B4: 6.37229  Sterimol/L: 18.2112 
 
 Surface and Volume Properties
  Accessible surface: 563.77  Positive charged surface: 238.35  Negative charged surface: 325.42  Volume: 284.125
  Hydrophobic surface: 324.343  Hydrophilic surface: 239.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.