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


ASINEX-ZINC00378237

 MMsINC code: MMs00126606
Type: Neutral
Formula: C17H14FN3O
SMILES:   Fc1ccc(cc1)C(=O)Nc1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C17H14FN3O/c1-11-2-4-12(5-3-11)15-10-16(21-20-15)19-17(22)13-6-8-14(18)9-7-13/h2-10H,1H3,(H2,19,20,21,22)

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)=82.4267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.317 g/mol  logS: -5.26625  SlogP: 3.77652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00206782  Sterimol/B1: 2.10311  Sterimol/B2: 2.5123  Sterimol/B3: 3.14455
  Sterimol/B4: 6.09604  Sterimol/L: 18.4449 
 
 Surface and Volume Properties
  Accessible surface: 538.898  Positive charged surface: 276.638  Negative charged surface: 262.261  Volume: 277.625
  Hydrophobic surface: 439.694  Hydrophilic surface: 99.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.