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CHEMBRIDGE-ZINC01764658

 MMsINC code: MMs00695712
Type: Neutral
Formula: C6H4N2O6
SMILES:   Oc1c([N+](=O)[O-])c(O)ccc1[N+](=O)[O-]
InChI:   InChI=1/C6H4N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,9-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.106 g/mol  logS: -2.24144  SlogP: 0.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483468  Sterimol/B1: 2.69472  Sterimol/B2: 2.96726  Sterimol/B3: 3.03409
  Sterimol/B4: 5.38968  Sterimol/L: 9.85643 
 
 Surface and Volume Properties
  Accessible surface: 339.458  Positive charged surface: 123.111  Negative charged surface: 216.348  Volume: 140.75
  Hydrophobic surface: 100.552  Hydrophilic surface: 238.906
 
 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.