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


ASINEX-ZINC04942971

 MMsINC code: MMs00407434
Type: Neutral
Formula: C17H14ClFN2O
SMILES:   Clc1cc(ccc1F)-c1oc(cc1)CNCc1ccncc1
InChI:   InChI=1/C17H14ClFN2O/c18-15-9-13(1-3-16(15)19)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12/h1-9,21H,10-11H2

Download   format file 
Drug Similarity  |  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)=54.1547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.763 g/mol  logS: -4.81116  SlogP: 4.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688905  Sterimol/B1: 3.24628  Sterimol/B2: 3.51581  Sterimol/B3: 4.51671
  Sterimol/B4: 5.90909  Sterimol/L: 17.1171 
 
 Surface and Volume Properties
  Accessible surface: 566.476  Positive charged surface: 319.451  Negative charged surface: 247.025  Volume: 288
  Hydrophobic surface: 516.557  Hydrophilic surface: 49.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00407435
ASINEX-ZINC04942971