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PUBCHEM-ZINC05218890

 MMsINC code: MMs03224838
Type: Neutral
Formula: C8H6N4O6
SMILES:   On1c2c([n+]([O-])c1C)c([N+](=O)[O-])ccc2[N+](=O)[O-]
InChI:   InChI=1/C8H6N4O6/c1-4-9(13)7-5(11(15)16)2-3-6(12(17)18)8(7)10(4)14/h2-3,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.158 g/mol  logS: -3.32508  SlogP: 0.63682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177283  Sterimol/B1: 2.18575  Sterimol/B2: 2.51574  Sterimol/B3: 4.7174
  Sterimol/B4: 6.06862  Sterimol/L: 10.4664 
 
 Surface and Volume Properties
  Accessible surface: 390.838  Positive charged surface: 141.343  Negative charged surface: 249.495  Volume: 185.75
  Hydrophobic surface: 177.192  Hydrophilic surface: 213.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.