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PUBCHEM-ZINC05530837

 MMsINC code: MMs03299803
Type: Neutral
Formula: C15H9N3O5
SMILES:   O=C1NNC(=O)c2c1cc(cc2)C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H9N3O5/c19-13(8-2-1-3-10(6-8)18(22)23)9-4-5-11-12(7-9)15(21)17-16-14(11)20/h1-7H,(H,16,20)(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.253 g/mol  logS: -4.80094  SlogP: 1.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394656  Sterimol/B1: 2.097  Sterimol/B2: 4.09968  Sterimol/B3: 4.36571
  Sterimol/B4: 5.63163  Sterimol/L: 13.821 
 
 Surface and Volume Properties
  Accessible surface: 488.532  Positive charged surface: 223.785  Negative charged surface: 264.747  Volume: 255.375
  Hydrophobic surface: 224.571  Hydrophilic surface: 263.961
 
 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.