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


PUBCHEM-ZINC00653066

 MMsINC code: MMs02720795
Type: Neutral
Formula: C18H14Cl2FN3O2
SMILES:   Clc1cc(OCC(=O)Nc2nn(cc2)Cc2ccccc2F)ccc1Cl
InChI:   InChI=1/C18H14Cl2FN3O2/c19-14-6-5-13(9-15(14)20)26-11-18(25)22-17-7-8-24(23-17)10-12-3-1-2-4-16(12)21/h1-9H,10-11H2,(H,22,23,25)

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)=74.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.233 g/mol  logS: -5.60446  SlogP: 4.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369424  Sterimol/B1: 2.45694  Sterimol/B2: 4.3801  Sterimol/B3: 5.19493
  Sterimol/B4: 5.73334  Sterimol/L: 19.4854 
 
 Surface and Volume Properties
  Accessible surface: 643.1  Positive charged surface: 303.159  Negative charged surface: 339.941  Volume: 334.375
  Hydrophobic surface: 536.938  Hydrophilic surface: 106.162
 
 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.