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NCID-ZINC01665070

 MMsINC code: MMs02301250
Type: Neutral
Formula: C8H8N2O5
SMILES:   O([N+](=O)[O-])C(C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H8N2O5/c1-6(15-10(13)14)7-3-2-4-8(5-7)9(11)12/h2-6H,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=48.3066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.161 g/mol  logS: -3.36937  SlogP: 1.9596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133614  Sterimol/B1: 2.07887  Sterimol/B2: 4.06291  Sterimol/B3: 4.75045
  Sterimol/B4: 5.20848  Sterimol/L: 12.4032 
 
 Surface and Volume Properties
  Accessible surface: 387.726  Positive charged surface: 138.131  Negative charged surface: 249.595  Volume: 172.875
  Hydrophobic surface: 187.608  Hydrophilic surface: 200.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.