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


CHEMSTAR-ZINC04506801

 MMsINC code: MMs01113360
Type: Neutral
Formula: C13H13IN2O2
SMILES:   Ic1cc(ccc1O)\C=C(/C(=O)NC(C)C)\C#N
InChI:   InChI=1/C13H13IN2O2/c1-8(2)16-13(18)10(7-15)5-9-3-4-12(17)11(14)6-9/h3-6,8,17H,1-2H3,(H,16,18)/b10-5+

Download   format file 
Drug Similarity  |  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)=55.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.163 g/mol  logS: -3.70778  SlogP: 2.42838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483917  Sterimol/B1: 2.52699  Sterimol/B2: 4.47998  Sterimol/B3: 4.52133
  Sterimol/B4: 5.0063  Sterimol/L: 15.3235 
 
 Surface and Volume Properties
  Accessible surface: 507.765  Positive charged surface: 252.807  Negative charged surface: 254.958  Volume: 260
  Hydrophobic surface: 337.871  Hydrophilic surface: 169.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.