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


IBS-ZINC05576419

 MMsINC code: MMs01956814
Type: Neutral
Formula: C20H15ClFN3O
SMILES:   Clc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(F)cc2)C1
InChI:   InChI=1/C20H15ClFN3O/c21-14-3-1-12(2-4-14)13-9-18-17(19(26)10-13)11-23-20(25-18)24-16-7-5-15(22)6-8-16/h1-8,11,13H,9-10H2,(H,23,24,25)/t13-/m1/s1

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)=65.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.811 g/mol  logS: -5.76662  SlogP: 4.92537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428395  Sterimol/B1: 2.37978  Sterimol/B2: 4.23345  Sterimol/B3: 4.67032
  Sterimol/B4: 5.04817  Sterimol/L: 20.0489 
 
 Surface and Volume Properties
  Accessible surface: 603.325  Positive charged surface: 315.557  Negative charged surface: 287.768  Volume: 326.375
  Hydrophobic surface: 514.523  Hydrophilic surface: 88.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.