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


ASINEX-ZINC00206927

 MMsINC code: MMs00092299
Type: Neutral
Formula: C12H7F2N3O
SMILES:   Fc1cc(F)ccc1Nc1c2nonc2ccc1
InChI:   InChI=1/C12H7F2N3O/c13-7-4-5-9(8(14)6-7)15-10-2-1-3-11-12(10)17-18-16-11/h1-6,15H

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)=111.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.204 g/mol  logS: -4.04981  SlogP: 3.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473503  Sterimol/B1: 2.097  Sterimol/B2: 2.50563  Sterimol/B3: 3.45636
  Sterimol/B4: 5.72546  Sterimol/L: 13.1333 
 
 Surface and Volume Properties
  Accessible surface: 412.865  Positive charged surface: 197.255  Negative charged surface: 215.61  Volume: 200.5
  Hydrophobic surface: 298.805  Hydrophilic surface: 114.06
 
 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: no related molecules available.