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


ASINEX-ZINC02538782

 MMsINC code: MMs00274552
Type: Neutral
Formula: C10H13FN2O
SMILES:   Fc1cc(N)c(N2CCOCC2)cc1
InChI:   InChI=1/C10H13FN2O/c11-8-1-2-10(9(12)7-8)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2

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)=108.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.225 g/mol  logS: -1.61963  SlogP: 1.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188154  Sterimol/B1: 2.50284  Sterimol/B2: 3.52546  Sterimol/B3: 3.63275
  Sterimol/B4: 5.97919  Sterimol/L: 11.4275 
 
 Surface and Volume Properties
  Accessible surface: 381.457  Positive charged surface: 276.033  Negative charged surface: 105.423  Volume: 185.75
  Hydrophobic surface: 308.29  Hydrophilic surface: 73.167
 
 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.