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


PUBCHEM-ZINC01021585

 MMsINC code: MMs02759120
Type: Neutral
Formula: C17H13ClFN3O2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C17H13ClFN3O2/c1-9-6-7-13(20-8-9)21-17(23)14-10(2)24-22-16(14)15-11(18)4-3-5-12(15)19/h3-8H,1-2H3,(H,20,21,23)

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)=73.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.761 g/mol  logS: -4.95265  SlogP: 4.39824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124963  Sterimol/B1: 3.40977  Sterimol/B2: 4.44435  Sterimol/B3: 5.15326
  Sterimol/B4: 7.34092  Sterimol/L: 14.3306 
 
 Surface and Volume Properties
  Accessible surface: 565.868  Positive charged surface: 290.224  Negative charged surface: 275.644  Volume: 300.125
  Hydrophobic surface: 507.947  Hydrophilic surface: 57.921
 
 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.