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


CHEMBLOCK-ZINC01304698

MMsINC code: MMs00518220

Type: Neutral
Formula: C11H11ClFN3
SMILES:   Clc1cc(F)ccc1Cn1nc(N)cc1C
InChI:   InChI=1/C11H11ClFN3/c1-7-4-11(14)15-16(7)6-8-2-3-9(13)5-10(8)12/h2-5H,6H2,1H3,(H2,14,15)

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)=24.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.681 g/mol  logS: -2.85763  SlogP: 2.88092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142617  Sterimol/B1: 2.02971  Sterimol/B2: 2.95514  Sterimol/B3: 3.99527
  Sterimol/B4: 7.03306  Sterimol/L: 11.8603 
 
 Surface and Volume Properties
  Accessible surface: 421.785  Positive charged surface: 229.059  Negative charged surface: 192.727  Volume: 214.125
  Hydrophobic surface: 319.898  Hydrophilic surface: 101.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.