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KEYORGANICS-ZINC02003731

 MMsINC code: MMs02109866
Type: Neutral
Formula: C8H8N2O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1CC
InChI:   InChI=1/C8H8N2O4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -3.64103  SlogP: 2.06537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695226  Sterimol/B1: 2.19583  Sterimol/B2: 3.53134  Sterimol/B3: 3.60276
  Sterimol/B4: 5.35635  Sterimol/L: 11.4752 
 
 Surface and Volume Properties
  Accessible surface: 356.823  Positive charged surface: 139.12  Negative charged surface: 217.704  Volume: 163.25
  Hydrophobic surface: 192.459  Hydrophilic surface: 164.364
 
 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.