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PUBCHEM-ZINC05187503

 MMsINC code: MMs03221632
Type: Neutral
Formula: C6H4N2O6
SMILES:   O=C1C(=O)C=C(N(O)O)C=C1[N+](=O)[O-]
InChI:   InChI=1/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,11-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.106 g/mol  logS: -1.60367  SlogP: -0.7369  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.72873e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09886  Sterimol/B3: 3.45124
  Sterimol/B4: 5.89454  Sterimol/L: 11.0069 
 
 Surface and Volume Properties
  Accessible surface: 337.521  Positive charged surface: 124.974  Negative charged surface: 212.547  Volume: 144.5
  Hydrophobic surface: 67.5856  Hydrophilic surface: 269.9354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.