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APOLLO-ZINC00158943

 MMsINC code: MMs00045229
Type: Neutral
Formula: C10H8INO
SMILES:   Ic1c(onc1C)-c1ccccc1
InChI:   InChI=1/C10H8INO/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.084 g/mol  logS: -3.73132  SlogP: 3.25462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381868  Sterimol/B1: 2.92099  Sterimol/B2: 3.59571  Sterimol/B3: 3.85078
  Sterimol/B4: 4.33424  Sterimol/L: 12.4557 
 
 Surface and Volume Properties
  Accessible surface: 390.731  Positive charged surface: 169.716  Negative charged surface: 221.015  Volume: 190
  Hydrophobic surface: 364.968  Hydrophilic surface: 25.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.