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PUBCHEM-ZINC05700328

 MMsINC code: MMs03352945
Type: Neutral
Formula: C8H8N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(=O)NC
InChI:   InChI=1/C8H8N2O4/c1-9-7(11)4-2-6-3-5-8(14-6)10(12)13/h2-5H,1H3,(H,9,11)/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -2.88989  SlogP: 0.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00629146  Sterimol/B1: 2.375  Sterimol/B2: 2.37511  Sterimol/B3: 4.23461
  Sterimol/B4: 4.48169  Sterimol/L: 13.9149 
 
 Surface and Volume Properties
  Accessible surface: 395.83  Positive charged surface: 210.472  Negative charged surface: 185.358  Volume: 167.5
  Hydrophobic surface: 228.97  Hydrophilic surface: 166.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.