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PUBCHEM-ZINC06091169

 MMsINC code: MMs03537147
Type: Neutral
Formula: C8H10N4O5
SMILES:   o1c([N+](=O)[O-])c(cc1\C=N\NC(=O)N)CCO
InChI:   InChI=1/C8H10N4O5/c9-8(14)11-10-4-6-3-5(1-2-13)7(17-6)12(15)16/h3-4,13H,1-2H2,(H3,9,11,14)/b10-4+

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Potential Energy
Epot(MMFF94)=61.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.191 g/mol  logS: -2.40301  SlogP: -0.27523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327241  Sterimol/B1: 2.26435  Sterimol/B2: 2.54619  Sterimol/B3: 3.23462
  Sterimol/B4: 6.44042  Sterimol/L: 15.0323 
 
 Surface and Volume Properties
  Accessible surface: 449.732  Positive charged surface: 274.853  Negative charged surface: 174.879  Volume: 198.625
  Hydrophobic surface: 129.213  Hydrophilic surface: 320.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.