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PUBCHEM-ZINC06709359

 MMsINC code: MMs03845152
Type: Neutral
Formula: C12H11IN2O2
SMILES:   Ic1ccc(N\C=C(\C#N)/C(OCC)=O)cc1
InChI:   InChI=1/C12H11IN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8+

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Potential Energy
Epot(MMFF94)=49.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.136 g/mol  logS: -3.56777  SlogP: 2.67368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00696648  Sterimol/B1: 2.37527  Sterimol/B2: 2.37584  Sterimol/B3: 4.07266
  Sterimol/B4: 5.07564  Sterimol/L: 17.6507 
 
 Surface and Volume Properties
  Accessible surface: 512.534  Positive charged surface: 233.489  Negative charged surface: 279.046  Volume: 246.375
  Hydrophobic surface: 371.554  Hydrophilic surface: 140.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.