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


PUBCHEM-ZINC00607209

 MMsINC code: MMs02711615
Type: Neutral
Formula: C18H14ClF2N3O
SMILES:   Clc1ccccc1C(C(O)(Cn1ncnc1)c1ccc(F)cc1F)=C
InChI:   InChI=1/C18H14ClF2N3O/c1-12(14-4-2-3-5-16(14)19)18(25,9-24-11-22-10-23-24)15-7-6-13(20)8-17(15)21/h2-8,10-11,25H,1,9H2/t18-/m0/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)=104.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.779 g/mol  logS: -5.04072  SlogP: 4.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238598  Sterimol/B1: 2.2682  Sterimol/B2: 4.07534  Sterimol/B3: 5.59696
  Sterimol/B4: 7.22556  Sterimol/L: 13.531 
 
 Surface and Volume Properties
  Accessible surface: 518.63  Positive charged surface: 289.693  Negative charged surface: 228.937  Volume: 310.5
  Hydrophobic surface: 428.09  Hydrophilic surface: 90.54
 
 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.