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PUBCHEM-ZINC06094211

 MMsINC code: MMs03540371
Type: Neutral
Formula: C12H6N2O6
SMILES:   O1c2cc([N+](=O)[O-])ccc2Oc2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C12H6N2O6/c15-13(16)7-1-3-9-11(5-7)20-10-4-2-8(14(17)18)6-12(10)19-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.188 g/mol  logS: -5.70874  SlogP: 3.401  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32464e-07  Sterimol/B1: 2.098  Sterimol/B2: 2.09826  Sterimol/B3: 3.06012
  Sterimol/B4: 5.50269  Sterimol/L: 15.5547 
 
 Surface and Volume Properties
  Accessible surface: 445.755  Positive charged surface: 170.84  Negative charged surface: 274.915  Volume: 211.875
  Hydrophobic surface: 279.595  Hydrophilic surface: 166.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.