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VITASM-ZINC04704992

 MMsINC code: MMs03959255
Type: Neutral
Formula: C12H11IN2O2
SMILES:   Ic1cc(ccc1O)\C=C(/C(=O)N(C)C)\C#N
InChI:   InChI=1/C12H11IN2O2/c1-15(2)12(17)9(7-14)5-8-3-4-11(16)10(13)6-8/h3-6,16H,1-2H3/b9-5+

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Potential Energy
Epot(MMFF94)=89.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.136 g/mol  logS: -2.94737  SlogP: 1.99198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248749  Sterimol/B1: 2.85947  Sterimol/B2: 3.16287  Sterimol/B3: 3.55316
  Sterimol/B4: 6.03763  Sterimol/L: 14.0539 
 
 Surface and Volume Properties
  Accessible surface: 466.506  Positive charged surface: 254.636  Negative charged surface: 211.87  Volume: 241.25
  Hydrophobic surface: 354.17  Hydrophilic surface: 112.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.