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PUBCHEM-ZINC06071265

 MMsINC code: MMs03524103
Type: Neutral
Formula: C14H12N4O5
SMILES:   O=[N+]([O-])c1cc(N=[N+]([O-])c2cc([N+](=O)[O-])c(cc2)C)ccc1C
InChI:   InChI=1/C14H12N4O5/c1-9-3-5-11(7-13(9)17(20)21)15-16(19)12-6-4-10(2)14(8-12)18(22)23/h3-8H,1-2H3/b16-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.273 g/mol  logS: -5.51237  SlogP: 4.04554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154875  Sterimol/B1: 2.63327  Sterimol/B2: 3.12496  Sterimol/B3: 3.64296
  Sterimol/B4: 5.35044  Sterimol/L: 15.902 
 
 Surface and Volume Properties
  Accessible surface: 524.001  Positive charged surface: 208.554  Negative charged surface: 315.447  Volume: 267.625
  Hydrophobic surface: 353.455  Hydrophilic surface: 170.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.