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


ASINEX-ZINC00093308

 MMsINC code: MMs00073666
Type: Neutral
Formula: C12H10ClF3N2O2
SMILES:   Clc1cc(cnc1NC=C(C(=O)C)C(=O)C)C(F)(F)F
InChI:   InChI=1/C12H10ClF3N2O2/c1-6(19)9(7(2)20)5-18-11-10(13)3-8(4-17-11)12(14,15)16/h3-5H,1-2H3,(H,17,18)

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)=63.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.671 g/mol  logS: -2.98488  SlogP: 3.5391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0315311  Sterimol/B1: 2.11574  Sterimol/B2: 3.3429  Sterimol/B3: 3.91089
  Sterimol/B4: 5.97486  Sterimol/L: 14.2657 
 
 Surface and Volume Properties
  Accessible surface: 487.854  Positive charged surface: 191.748  Negative charged surface: 296.106  Volume: 241.75
  Hydrophobic surface: 297.427  Hydrophilic surface: 190.427
 
 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.