logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC01157906

 MMsINC code: MMs00674852
Type: Neutral
Formula: C14H10INO2
SMILES:   Ic1cc2c(noc2-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C14H10INO2/c1-17-11-5-2-9(3-6-11)14-12-8-10(15)4-7-13(12)16-18-14/h2-8H,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=90.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.143 g/mol  logS: -5.31499  SlogP: 4.108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343351  Sterimol/B1: 2.56083  Sterimol/B2: 3.60963  Sterimol/B3: 4.91855
  Sterimol/B4: 5.24936  Sterimol/L: 14.5927 
 
 Surface and Volume Properties
  Accessible surface: 488.899  Positive charged surface: 228.981  Negative charged surface: 254.161  Volume: 249.375
  Hydrophobic surface: 439.62  Hydrophilic surface: 49.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.