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PUBCHEM-ZINC03163070

 MMsINC code: MMs03003746
Type: Neutral
Formula: C7H6N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=N\O
InChI:   InChI=1/C7H6N2O4/c10-8-5-1-2-6-3-4-7(13-6)9(11)12/h1-5,10H/b2-1+,8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -2.56509  SlogP: 1.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.75676e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0984  Sterimol/B3: 2.56233
  Sterimol/B4: 6.27341  Sterimol/L: 13.6082 
 
 Surface and Volume Properties
  Accessible surface: 374.286  Positive charged surface: 168.671  Negative charged surface: 205.616  Volume: 154
  Hydrophobic surface: 166.293  Hydrophilic surface: 207.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.