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PUBCHEM-ZINC03132996

 MMsINC code: MMs02999336
Type: Tautomer
Formula: C10H10N2O4
SMILES:   O(N\C=C/C(=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C10H10N2O4/c1-16-11-7-6-10(13)8-2-4-9(5-3-8)12(14)15/h2-7,11H,1H3/b7-6-

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Potential Energy
Epot(MMFF94)=77.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.59252  SlogP: 1.4422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00670069  Sterimol/B1: 2.40386  Sterimol/B2: 2.47721  Sterimol/B3: 3.00776
  Sterimol/B4: 4.73563  Sterimol/L: 15.5601 
 
 Surface and Volume Properties
  Accessible surface: 428.333  Positive charged surface: 219.171  Negative charged surface: 209.162  Volume: 196.5
  Hydrophobic surface: 302.203  Hydrophilic surface: 126.13
 
 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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Parent related molecule:


MMs02999335
PUBCHEM-ZINC03132996