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


ENAMINE-ZINC06790040

 MMsINC code: MMs01699234
Type: Neutral
Formula: C16H11FN6O
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C16H11FN6O/c17-13-5-3-12(4-6-13)16-20-22-23(21-16)10-15(24)19-14-7-1-11(9-18)2-8-14/h1-8H,10H2,(H,19,24)

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)=77.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.303 g/mol  logS: -4.55747  SlogP: 2.25598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712972  Sterimol/B1: 2.73268  Sterimol/B2: 3.71175  Sterimol/B3: 5.13949
  Sterimol/B4: 5.83118  Sterimol/L: 18.5055 
 
 Surface and Volume Properties
  Accessible surface: 571.207  Positive charged surface: 284.992  Negative charged surface: 286.215  Volume: 287.125
  Hydrophobic surface: 389.375  Hydrophilic surface: 181.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.