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PUBCHEM-ZINC06524107

 MMsINC code: MMs03782187
Type: Neutral
Formula: C8H9IN2O5
SMILES:   IC1=CN(C2OC(OC2)CO)C(=O)NC1=O
InChI:   InChI=1/C8H9IN2O5/c9-4-1-11(8(14)10-7(4)13)5-3-15-6(2-12)16-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=29.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.073 g/mol  logS: -2.17392  SlogP: -0.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675234  Sterimol/B1: 2.74741  Sterimol/B2: 3.12604  Sterimol/B3: 4.98342
  Sterimol/B4: 5.32122  Sterimol/L: 12.5866 
 
 Surface and Volume Properties
  Accessible surface: 423.894  Positive charged surface: 227.17  Negative charged surface: 196.724  Volume: 205.875
  Hydrophobic surface: 241.257  Hydrophilic surface: 182.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.