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MAYBRIDGE-ZINC04706022

 MMsINC code: MMs02175263
Type: Neutral
Formula: C9H8N2O4
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C(/[N+](=O)[O-])\C
InChI:   InChI=1/C9H8N2O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.173 g/mol  logS: -3.48811  SlogP: 2.2323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044568  Sterimol/B1: 2.13434  Sterimol/B2: 2.27587  Sterimol/B3: 3.32111
  Sterimol/B4: 5.26297  Sterimol/L: 13.1907 
 
 Surface and Volume Properties
  Accessible surface: 380.66  Positive charged surface: 139.956  Negative charged surface: 240.704  Volume: 176
  Hydrophobic surface: 218.801  Hydrophilic surface: 161.859
 
 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.