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APOLLO-ZINC01646618

 MMsINC code: MMs00049670
Type: Neutral
Formula: C8H8N2O6
SMILES:   O(CCO)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H8N2O6/c11-3-4-16-8-2-1-6(9(12)13)5-7(8)10(14)15/h1-2,5,11H,3-4H2

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Potential Energy
Epot(MMFF94)=77.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.16 g/mol  logS: -2.81318  SlogP: 0.8741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256254  Sterimol/B1: 2.49919  Sterimol/B2: 2.58532  Sterimol/B3: 2.73455
  Sterimol/B4: 6.73482  Sterimol/L: 12.9736 
 
 Surface and Volume Properties
  Accessible surface: 402.071  Positive charged surface: 192.282  Negative charged surface: 209.789  Volume: 178.75
  Hydrophobic surface: 192.715  Hydrophilic surface: 209.356
 
 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.