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


CHEMBRIDGE-ZINC04898278

 MMsINC code: MMs00809550
Type: Neutral
Formula: C15H13IN2O2
SMILES:   Ic1cc(ccc1)C(O\N=C(\N)/c1ccc(cc1)C)=O
InChI:   InChI=1/C15H13IN2O2/c1-10-5-7-11(8-6-10)14(17)18-20-15(19)12-3-2-4-13(16)9-12/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)=92.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.185 g/mol  logS: -5.39367  SlogP: 3.07692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00244012  Sterimol/B1: 2.36385  Sterimol/B2: 2.51228  Sterimol/B3: 3.39111
  Sterimol/B4: 6.10569  Sterimol/L: 17.3209 
 
 Surface and Volume Properties
  Accessible surface: 550.84  Positive charged surface: 248.89  Negative charged surface: 301.95  Volume: 281.375
  Hydrophobic surface: 448.635  Hydrophilic surface: 102.205
 
 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.