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PUBCHEM-ZINC06825847

 MMsINC code: MMs03870031
Type: Neutral
Formula: C18H14INO
SMILES:   Ic1cc(C)c(O)c(c1)\C=N\c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H14INO/c1-12-9-15(19)10-14(18(12)21)11-20-17-8-4-6-13-5-2-3-7-16(13)17/h2-11,21H,1H3/b20-11+

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Potential Energy
Epot(MMFF94)=81.0055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.22 g/mol  logS: -5.97754  SlogP: 5.20902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592837  Sterimol/B1: 2.52832  Sterimol/B2: 2.85594  Sterimol/B3: 5.16123
  Sterimol/B4: 6.91586  Sterimol/L: 15.558 
 
 Surface and Volume Properties
  Accessible surface: 553.085  Positive charged surface: 268.234  Negative charged surface: 274.288  Volume: 300.75
  Hydrophobic surface: 515.259  Hydrophilic surface: 37.826
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.