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NCID-ZINC01577799

 MMsINC code: MMs02235989
Type: Neutral
Formula: C6H2N4O6
SMILES:   o1nc2c(n1)c([N+](=O)[O-])cc([N+](=O)[O-])c2O
InChI:   InChI=1/C6H2N4O6/c11-6-3(10(14)15)1-2(9(12)13)4-5(6)8-16-7-4/h1,11H

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Potential Energy
Epot(MMFF94)=104.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.104 g/mol  logS: -3.05804  SlogP: 0.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00807769  Sterimol/B1: 2.11825  Sterimol/B2: 2.19564  Sterimol/B3: 3.23096
  Sterimol/B4: 5.97732  Sterimol/L: 10.6912 
 
 Surface and Volume Properties
  Accessible surface: 342.837  Positive charged surface: 115.796  Negative charged surface: 227.041  Volume: 150.375
  Hydrophobic surface: 49.3154  Hydrophilic surface: 293.5216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.