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


CHEMBRIDGE-ZINC01111573

 MMsINC code: MMs00661966
Type: Neutral
Formula: C17H13IN2O2
SMILES:   Ic1ccccc1NC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C17H13IN2O2/c1-11-15(16(20-22-11)12-7-3-2-4-8-12)17(21)19-14-10-6-5-9-13(14)18/h2-10H,1H3,(H,19,21)

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)=89.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.207 g/mol  logS: -5.70131  SlogP: 4.50692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938075  Sterimol/B1: 2.41696  Sterimol/B2: 3.16181  Sterimol/B3: 5.32382
  Sterimol/B4: 9.24135  Sterimol/L: 14.0036 
 
 Surface and Volume Properties
  Accessible surface: 543.606  Positive charged surface: 227.422  Negative charged surface: 316.184  Volume: 300.375
  Hydrophobic surface: 492.036  Hydrophilic surface: 51.57
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.