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


PUBCHEM-ZINC04678664

 MMsINC code: MMs03153958
Type: Neutral
Formula: C18H15ClF3N3
SMILES:   Clc1cc(ccc1)-c1n(C)c(nc1)NCc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C18H15ClF3N3/c1-25-16(13-3-2-4-15(19)9-13)11-24-17(25)23-10-12-5-7-14(8-6-12)18(20,21)22/h2-9,11H,10H2,1H3,(H,23,24)

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)=66.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.786 g/mol  logS: -6.23523  SlogP: 6.3085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371132  Sterimol/B1: 3.39365  Sterimol/B2: 3.83026  Sterimol/B3: 3.96595
  Sterimol/B4: 5.81082  Sterimol/L: 18.7793 
 
 Surface and Volume Properties
  Accessible surface: 593.966  Positive charged surface: 286.478  Negative charged surface: 307.488  Volume: 316.75
  Hydrophobic surface: 449.904  Hydrophilic surface: 144.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.