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PUBCHEM-ZINC01850702

 MMsINC code: MMs02825612
Type: Neutral
Formula: C13H12N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\c1ccc(OCC)cc1
InChI:   InChI=1/C13H12N2O4/c1-2-18-11-5-3-10(4-6-11)14-9-12-7-8-13(19-12)15(16)17/h3-9H,2H2,1H3/b14-9+

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Potential Energy
Epot(MMFF94)=68.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -4.54027  SlogP: 3.3371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182814  Sterimol/B1: 2.74208  Sterimol/B2: 2.86372  Sterimol/B3: 3.59727
  Sterimol/B4: 4.43031  Sterimol/L: 17.9389 
 
 Surface and Volume Properties
  Accessible surface: 506.289  Positive charged surface: 269.865  Negative charged surface: 236.424  Volume: 235.75
  Hydrophobic surface: 341.543  Hydrophilic surface: 164.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.