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APOLLO-ZINC02159677

 MMsINC code: MMs00050828
Type: Neutral
Formula: C9H10N2O7
SMILES:   O(C)c1c([N+](=O)[O-])c(OC)cc(OC)c1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O7/c1-16-5-4-6(17-2)8(11(14)15)9(18-3)7(5)10(12)13/h4H,1-3H3

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Potential Energy
Epot(MMFF94)=96.4905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.186 g/mol  logS: -3.11648  SlogP: 1.5288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763399  Sterimol/B1: 2.47817  Sterimol/B2: 2.51794  Sterimol/B3: 3.4823
  Sterimol/B4: 7.12425  Sterimol/L: 10.8163 
 
 Surface and Volume Properties
  Accessible surface: 436.742  Positive charged surface: 263.851  Negative charged surface: 172.891  Volume: 203.625
  Hydrophobic surface: 270.556  Hydrophilic surface: 166.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.