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PUBCHEM-ZINC05139875

 MMsINC code: MMs03211768
Type: Neutral
Formula: C10H14N2O4
SMILES:   O(CC)c1cc([N+](=O)[O-])c(OCC)cc1N
InChI:   InChI=1/C10H14N2O4/c1-3-15-9-6-8(12(13)14)10(16-4-2)5-7(9)11/h5-6H,3-4,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=72.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -2.65117  SlogP: 1.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191295  Sterimol/B1: 2.37686  Sterimol/B2: 2.37691  Sterimol/B3: 4.73907
  Sterimol/B4: 5.3844  Sterimol/L: 14.424 
 
 Surface and Volume Properties
  Accessible surface: 445.918  Positive charged surface: 291.838  Negative charged surface: 154.08  Volume: 206.25
  Hydrophobic surface: 263.339  Hydrophilic surface: 182.579
 
 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.