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


ASINEX-ZINC00378252

 MMsINC code: MMs00126610
Type: Neutral
Formula: C17H14FN3O
SMILES:   Fc1ccc(cc1)-c1n[nH]c(NC(=O)c2cc(ccc2)C)c1
InChI:   InChI=1/C17H14FN3O/c1-11-3-2-4-13(9-11)17(22)19-16-10-15(20-21-16)12-5-7-14(18)8-6-12/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)=82.0024 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: 0.00223454  Sterimol/B1: 2.10495  Sterimol/B2: 2.38478  Sterimol/B3: 2.51247
  Sterimol/B4: 7.13586  Sterimol/L: 17.117 
 
 Surface and Volume Properties
  Accessible surface: 537.073  Positive charged surface: 274.854  Negative charged surface: 262.219  Volume: 275
  Hydrophobic surface: 439.342  Hydrophilic surface: 97.731
 
 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.