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PUBCHEM-ZINC06424907

 MMsINC code: MMs03724526
Type: Neutral
Formula: C18H14INO
SMILES:   Ic1cc(C)c(O)c(c1)\C=N\c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H14INO/c1-12-8-16(19)9-15(18(12)21)11-20-17-7-6-13-4-2-3-5-14(13)10-17/h2-11,21H,1H3/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9622 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: 0.0311208  Sterimol/B1: 2.28349  Sterimol/B2: 2.55183  Sterimol/B3: 4.18737
  Sterimol/B4: 7.4754  Sterimol/L: 16.9535 
 
 Surface and Volume Properties
  Accessible surface: 556.322  Positive charged surface: 270.636  Negative charged surface: 275.505  Volume: 298
  Hydrophobic surface: 512.734  Hydrophilic surface: 43.588
 
 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.