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


CHEMBRIDGE-ZINC04750300

 MMsINC code: MMs00783773
Type: Neutral
Formula: C13H10ClFN2O2
SMILES:   Clc1cc(OCC(=O)Nc2cccnc2)ccc1F
InChI:   InChI=1/C13H10ClFN2O2/c14-11-6-10(3-4-12(11)15)19-8-13(18)17-9-2-1-5-16-7-9/h1-7H,8H2,(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)=79.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.686 g/mol  logS: -3.20282  SlogP: 2.8916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131446  Sterimol/B1: 2.27577  Sterimol/B2: 2.78555  Sterimol/B3: 3.00849
  Sterimol/B4: 5.85594  Sterimol/L: 16.651 
 
 Surface and Volume Properties
  Accessible surface: 492.086  Positive charged surface: 270.936  Negative charged surface: 221.15  Volume: 238.75
  Hydrophobic surface: 421.707  Hydrophilic surface: 70.379
 
 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.