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NCID-ZINC01566734

 MMsINC code: MMs02227965
Type: Neutral
Formula: C8H6N2O6
SMILES:   O(C(=O)C)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChI:   InChI=1/C8H6N2O6/c1-5(11)16-8-6(9(12)13)3-2-4-7(8)10(14)15/h2-4H,1H3

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Potential Energy
Epot(MMFF94)=70.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.144 g/mol  logS: -3.31886  SlogP: 1.4283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531406  Sterimol/B1: 2.60828  Sterimol/B2: 3.11642  Sterimol/B3: 5.34644
  Sterimol/B4: 5.34917  Sterimol/L: 10.917 
 
 Surface and Volume Properties
  Accessible surface: 371.486  Positive charged surface: 135.76  Negative charged surface: 235.726  Volume: 172.75
  Hydrophobic surface: 204.522  Hydrophilic surface: 166.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.