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NCID-ZINC04714874

 MMsINC code: MMs02395794
Type: Neutral
Formula: C7H4N4O4
SMILES:   O=[N+]([O-])c1cc2c([nH]nc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H4N4O4/c12-10(13)6-1-4-3-8-9-5(4)2-7(6)11(14)15/h1-3H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.133 g/mol  logS: -3.24806  SlogP: 1.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172041  Sterimol/B1: 2.449  Sterimol/B2: 2.56294  Sterimol/B3: 2.93391
  Sterimol/B4: 5.62849  Sterimol/L: 10.5136 
 
 Surface and Volume Properties
  Accessible surface: 353.387  Positive charged surface: 136.132  Negative charged surface: 211.391  Volume: 154.25
  Hydrophobic surface: 146.788  Hydrophilic surface: 206.599
 
 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.