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


PUBCHEM-ZINC04814067

 MMsINC code: MMs03174232
Type: Neutral
Formula: C19H15ClN2O2
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C19H15ClN2O2/c1-13-7-8-15(11-17(13)20)18-10-9-16(24-18)12-21-22-19(23)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)/b21-12+

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)=94.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.794 g/mol  logS: -6.57966  SlogP: 4.67232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146337  Sterimol/B1: 2.10431  Sterimol/B2: 2.42089  Sterimol/B3: 2.51231
  Sterimol/B4: 7.59064  Sterimol/L: 20.2266 
 
 Surface and Volume Properties
  Accessible surface: 619.934  Positive charged surface: 310.083  Negative charged surface: 309.851  Volume: 317.875
  Hydrophobic surface: 532.709  Hydrophilic surface: 87.225
 
 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.