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PUBCHEM-ZINC04575752

 MMsINC code: MMs03136762
Type: Neutral
Formula: C11H13IN2O4
SMILES:   Ic1cc(cc(OC)c1OC)\C=N\NC(OC)=O
InChI:   InChI=1/C11H13IN2O4/c1-16-9-5-7(4-8(12)10(9)17-2)6-13-14-11(15)18-3/h4-6H,1-3H3,(H,14,15)/b13-6+

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Potential Energy
Epot(MMFF94)=74.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.139 g/mol  logS: -2.93935  SlogP: 1.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184639  Sterimol/B1: 1.969  Sterimol/B2: 2.77008  Sterimol/B3: 3.01869
  Sterimol/B4: 8.49162  Sterimol/L: 14.6974 
 
 Surface and Volume Properties
  Accessible surface: 525.313  Positive charged surface: 357.66  Negative charged surface: 167.653  Volume: 255.25
  Hydrophobic surface: 408.948  Hydrophilic surface: 116.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.