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


PUBCHEM-ZINC06093305

 MMsINC code: MMs03539541
Type: Neutral
Formula: C16H12Cl2FN3O
SMILES:   Clc1cc(Cl)ccc1C(O)(Cn1ncnc1)c1ccc(F)cc1
InChI:   InChI=1/C16H12Cl2FN3O/c17-12-3-6-14(15(18)7-12)16(23,8-22-10-20-9-21-22)11-1-4-13(19)5-2-11/h1-7,9-10,23H,8H2/t16-/m1/s1

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)=95.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.196 g/mol  logS: -4.97421  SlogP: 4.238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236834  Sterimol/B1: 2.87171  Sterimol/B2: 4.84895  Sterimol/B3: 5.28183
  Sterimol/B4: 5.68695  Sterimol/L: 13.2743 
 
 Surface and Volume Properties
  Accessible surface: 511.536  Positive charged surface: 252.534  Negative charged surface: 259.002  Volume: 292.125
  Hydrophobic surface: 423.261  Hydrophilic surface: 88.275
 
 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.