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


KEYORGANICS-ZINC01395116

 MMsINC code: MMs02102530
Type: Neutral
Formula: C20H15ClFN3O
SMILES:   Clc1ccc(cc1)COC=1n2cc(nc2N=C(C=1)C)-c1ccc(F)cc1
InChI:   InChI=1/C20H15ClFN3O/c1-13-10-19(26-12-14-2-6-16(21)7-3-14)25-11-18(24-20(25)23-13)15-4-8-17(22)9-5-15/h2-11H,12H2,1H3

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)=85.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.811 g/mol  logS: -6.93723  SlogP: 5.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434721  Sterimol/B1: 2.11424  Sterimol/B2: 3.61639  Sterimol/B3: 3.6202
  Sterimol/B4: 11.5613  Sterimol/L: 16.9891 
 
 Surface and Volume Properties
  Accessible surface: 627.413  Positive charged surface: 307.925  Negative charged surface: 319.487  Volume: 332.625
  Hydrophobic surface: 554.845  Hydrophilic surface: 72.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.