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PUBCHEM-ZINC06069055

 MMsINC code: MMs03521975
Type: Neutral
Formula: C14H12N4O5
SMILES:   O=[N+]([O-])c1cccc(N=[N+]([O-])c2cccc([N+](=O)[O-])c2C)c1C
InChI:   InChI=1/C14H12N4O5/c1-9-11(5-3-7-13(9)17(20)21)15-16(19)12-6-4-8-14(10(12)2)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)=160.98 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: 0.0319474  Sterimol/B1: 2.35642  Sterimol/B2: 2.79691  Sterimol/B3: 3.38741
  Sterimol/B4: 6.58146  Sterimol/L: 16.2828 
 
 Surface and Volume Properties
  Accessible surface: 502.172  Positive charged surface: 206.033  Negative charged surface: 296.139  Volume: 264.875
  Hydrophobic surface: 346.688  Hydrophilic surface: 155.484
 
 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.