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


PUBCHEM-ZINC05102507

 MMsINC code: MMs03200477
Type: Neutral
Formula: C15H13IN2O3
SMILES:   Ic1cc(ccc1)C(O\N=C(\N)/c1ccc(OC)cc1)=O
InChI:   InChI=1/C15H13IN2O3/c1-20-13-7-5-10(6-8-13)14(17)18-21-15(19)11-3-2-4-12(16)9-11/h2-9H,1H3,(H2,17,18)

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)=103.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.184 g/mol  logS: -4.97013  SlogP: 2.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00229868  Sterimol/B1: 2.37445  Sterimol/B2: 2.37467  Sterimol/B3: 2.82368
  Sterimol/B4: 6.52158  Sterimol/L: 18.1207 
 
 Surface and Volume Properties
  Accessible surface: 569.925  Positive charged surface: 285.324  Negative charged surface: 284.601  Volume: 290.875
  Hydrophobic surface: 456.878  Hydrophilic surface: 113.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.