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


CHEMDIV-ZINC06791488

 MMsINC code: MMs01023929
Type: Neutral
Formula: C16H14ClN3O2
SMILES:   Clc1cc2c(n(nc2)C(=O)Nc2cc(ccc2OC)C)cc1
InChI:   InChI=1/C16H14ClN3O2/c1-10-3-6-15(22-2)13(7-10)19-16(21)20-14-5-4-12(17)8-11(14)9-18-20/h3-9H,1-2H3,(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)=104.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.76 g/mol  logS: -4.87259  SlogP: 4.08692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210649  Sterimol/B1: 1.969  Sterimol/B2: 2.42937  Sterimol/B3: 3.27199
  Sterimol/B4: 8.84896  Sterimol/L: 16.1262 
 
 Surface and Volume Properties
  Accessible surface: 546.936  Positive charged surface: 321.001  Negative charged surface: 220.939  Volume: 283.375
  Hydrophobic surface: 492.717  Hydrophilic surface: 54.219
 
 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.