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


MAYBRIDGE-ZINC01047083

 MMsINC code: MMs02156763
Type: Neutral
Formula: C20H17ClFN3O
SMILES:   Clc1ccc(cc1)-c1nn(-c2ccc(F)cc2)c(NC(=O)C2CCC2)c1
InChI:   InChI=1/C20H17ClFN3O/c21-15-6-4-13(5-7-15)18-12-19(23-20(26)14-2-1-3-14)25(24-18)17-10-8-16(22)9-11-17/h4-12,14H,1-3H2,(H,23,26)

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)=107.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.827 g/mol  logS: -6.30067  SlogP: 5.0704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373902  Sterimol/B1: 2.73422  Sterimol/B2: 3.11634  Sterimol/B3: 5.90841
  Sterimol/B4: 7.23015  Sterimol/L: 16.3079 
 
 Surface and Volume Properties
  Accessible surface: 619.574  Positive charged surface: 176.194  Negative charged surface: 278.686  Volume: 335.5
  Hydrophobic surface: 583.004  Hydrophilic surface: 36.57
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.