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


MAYBRIDGE-ZINC01032605

 MMsINC code: MMs02149897
Type: Neutral
Formula: C17H16ClF3N4O
SMILES:   Clc1ccc(cc1)C(=O)N1CCCN(CC1)c1nc(ccn1)C(F)(F)F
InChI:   InChI=1/C17H16ClF3N4O/c18-13-4-2-12(3-5-13)15(26)24-8-1-9-25(11-10-24)16-22-7-6-14(23-16)17(19,20)21/h2-7H,1,8-11H2

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)=121.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.789 g/mol  logS: -4.94574  SlogP: 3.8128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113892  Sterimol/B1: 2.36123  Sterimol/B2: 4.18551  Sterimol/B3: 4.83947
  Sterimol/B4: 6.09832  Sterimol/L: 18.0782 
 
 Surface and Volume Properties
  Accessible surface: 587.825  Positive charged surface: 303.822  Negative charged surface: 284.002  Volume: 318.875
  Hydrophobic surface: 426.319  Hydrophilic surface: 161.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.