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


OTAVA-ZINC06143355

 MMsINC code: MMs02605689
Type: Neutral
Formula: C24H17ClFN3O2
SMILES:   Clc1cccc(F)c1COc1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H17ClFN3O2/c1-30-23-12-15(9-10-22(23)31-14-17-18(25)5-4-6-19(17)26)11-16(13-27)24-28-20-7-2-3-8-21(20)29-24/h2-12H,14H2,1H3,(H,28,29)/b16-11+

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)=109.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.87 g/mol  logS: -7.16857  SlogP: 6.27358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307662  Sterimol/B1: 2.2773  Sterimol/B2: 3.54978  Sterimol/B3: 4.88984
  Sterimol/B4: 8.28031  Sterimol/L: 22.167 
 
 Surface and Volume Properties
  Accessible surface: 717.226  Positive charged surface: 382.395  Negative charged surface: 334.831  Volume: 392.125
  Hydrophobic surface: 609.905  Hydrophilic surface: 107.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.