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CHEMBRIDGE-ZINC00288972

 MMsINC code: MMs00601782
Type: Neutral
Formula: C15H10INO
SMILES:   Ic1c(noc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C15H10INO/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.155 g/mol  logS: -5.81311  SlogP: 4.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515837  Sterimol/B1: 2.86214  Sterimol/B2: 3.16337  Sterimol/B3: 4.18455
  Sterimol/B4: 4.2994  Sterimol/L: 15.4543 
 
 Surface and Volume Properties
  Accessible surface: 476.041  Positive charged surface: 207.793  Negative charged surface: 268.248  Volume: 252.875
  Hydrophobic surface: 447.228  Hydrophilic surface: 28.813
 
 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.