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CHEMBRIDGE-ZINC04702133

 MMsINC code: MMs00778418
Type: Neutral
Formula: C17H14INO2
SMILES:   Ic1ccc(OCCOc2c3ncccc3ccc2)cc1
InChI:   InChI=1/C17H14INO2/c18-14-6-8-15(9-7-14)20-11-12-21-16-5-1-3-13-4-2-10-19-17(13)16/h1-10H,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.208 g/mol  logS: -4.86004  SlogP: 4.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437002  Sterimol/B1: 2.45713  Sterimol/B2: 3.01607  Sterimol/B3: 3.69332
  Sterimol/B4: 7.1688  Sterimol/L: 17.982 
 
 Surface and Volume Properties
  Accessible surface: 572.436  Positive charged surface: 303.346  Negative charged surface: 263.555  Volume: 295
  Hydrophobic surface: 545.895  Hydrophilic surface: 26.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.