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APOLLO-ZINC00122214

 MMsINC code: MMs00043043
Type: Neutral
Formula: C9H8N2O4
SMILES:   o1nc(C)c(C(O)=O)c1-c1noc(c1)C
InChI:   InChI=1/C9H8N2O4/c1-4-3-6(11-14-4)8-7(9(12)13)5(2)10-15-8/h3H,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=41.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.173 g/mol  logS: -1.63774  SlogP: 1.64464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278416  Sterimol/B1: 2.63323  Sterimol/B2: 3.09291  Sterimol/B3: 3.92313
  Sterimol/B4: 4.65423  Sterimol/L: 12.6627 
 
 Surface and Volume Properties
  Accessible surface: 400.758  Positive charged surface: 198.736  Negative charged surface: 202.023  Volume: 176.25
  Hydrophobic surface: 265.506  Hydrophilic surface: 135.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00043044
APOLLO-ZINC00122214