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PUBCHEM-ZINC00682064

 MMsINC code: MMs02726591
Type: Neutral
Formula: C12H11IN2O3
SMILES:   Ic1cc(ccc1O)\C=C/1\NC(=O)N(CC)C\1=O
InChI:   InChI=1/C12H11IN2O3/c1-2-15-11(17)9(14-12(15)18)6-7-3-4-10(16)8(13)5-7/h3-6,16H,2H2,1H3,(H,14,18)/b9-6-

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Potential Energy
Epot(MMFF94)=40.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.135 g/mol  logS: -3.33054  SlogP: 1.9094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352854  Sterimol/B1: 2.32923  Sterimol/B2: 3.71297  Sterimol/B3: 4.48613
  Sterimol/B4: 5.21456  Sterimol/L: 14.6668 
 
 Surface and Volume Properties
  Accessible surface: 480.559  Positive charged surface: 233.289  Negative charged surface: 247.269  Volume: 244.625
  Hydrophobic surface: 322.921  Hydrophilic surface: 157.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.