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PUBCHEM-ZINC05413030

 MMsINC code: MMs03261130
Type: Neutral
Formula: C6H4N2O6
SMILES:   O=C1C([N+](=O)[O-])=C(N(O)O)C=CC1=O
InChI:   InChI=1/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,11-12H

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Potential Energy
Epot(MMFF94)=60.8507 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: 0.0288755  Sterimol/B1: 2.49724  Sterimol/B2: 2.79069  Sterimol/B3: 2.91078
  Sterimol/B4: 5.89744  Sterimol/L: 10.236 
 
 Surface and Volume Properties
  Accessible surface: 335.533  Positive charged surface: 131.341  Negative charged surface: 204.192  Volume: 144.375
  Hydrophobic surface: 84.0354  Hydrophilic surface: 251.4976
 
 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.