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CHEMSTAR-ZINC04181903

 MMsINC code: MMs01110882
Type: Neutral
Formula: C10H12N2O4
SMILES:   OCC=1N(O)c2c(N(O)C=1CO)cccc2
InChI:   InChI=1/C10H12N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-16H,5-6H2

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Potential Energy
Epot(MMFF94)=92.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.96526  SlogP: 0.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486094  Sterimol/B1: 2.68651  Sterimol/B2: 2.96224  Sterimol/B3: 3.86379
  Sterimol/B4: 5.1951  Sterimol/L: 11.0233 
 
 Surface and Volume Properties
  Accessible surface: 406.97  Positive charged surface: 252.917  Negative charged surface: 154.053  Volume: 198.125
  Hydrophobic surface: 216.147  Hydrophilic surface: 190.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.