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PUBCHEM-ZINC03842545

 MMsINC code: MMs03077775
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)=26.6708 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: 0.0749012  Sterimol/B1: 2.58872  Sterimol/B2: 3.38963  Sterimol/B3: 4.93289
  Sterimol/B4: 5.21618  Sterimol/L: 12.3456 
 
 Surface and Volume Properties
  Accessible surface: 426.606  Positive charged surface: 234.428  Negative charged surface: 192.178  Volume: 206.125
  Hydrophobic surface: 250.868  Hydrophilic surface: 175.738
 
 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.