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PUBCHEM-ZINC05131889

 MMsINC code: MMs03206806
Type: Ionized
Formula: C7H9N2O6-
SMILES:   O1C2(NC(=O)NC2=O)C([O-])C(O)C1CO
InChI:   InChI=1/C7H9N2O6/c10-1-2-3(11)4(12)7(15-2)5(13)8-6(14)9-7/h2-4,10-11H,1H2,(H2,8,9,13,14)/q-1/t2-,3-,4-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=25.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.157 g/mol  logS: 0.04818  SlogP: -2.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236546  Sterimol/B1: 2.98456  Sterimol/B2: 3.13264  Sterimol/B3: 4.32797
  Sterimol/B4: 5.48471  Sterimol/L: 10.5629 
 
 Surface and Volume Properties
  Accessible surface: 364.536  Positive charged surface: 208.868  Negative charged surface: 155.668  Volume: 164.625
  Hydrophobic surface: 96.3634  Hydrophilic surface: 268.1726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03206805
PUBCHEM-ZINC05131889