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


ENAMINE-ZINC03239343

 MMsINC code: MMs01323801
Type: Neutral
Formula: C20H14F2N4O2
SMILES:   FC(F)Oc1ccc(cc1)-c1nn(cc1\C=C(\C(=O)N)/C#N)-c1ccccc1
InChI:   InChI=1/C20H14F2N4O2/c21-20(22)28-17-8-6-13(7-9-17)18-15(10-14(11-23)19(24)27)12-26(25-18)16-4-2-1-3-5-16/h1-10,12,20H,(H2,24,27)/b14-10+

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)=103.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.354 g/mol  logS: -5.21312  SlogP: 3.95288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021207  Sterimol/B1: 3.06341  Sterimol/B2: 3.08103  Sterimol/B3: 3.42548
  Sterimol/B4: 9.76985  Sterimol/L: 17.3965 
 
 Surface and Volume Properties
  Accessible surface: 616.524  Positive charged surface: 292.215  Negative charged surface: 324.309  Volume: 332.75
  Hydrophobic surface: 347.672  Hydrophilic surface: 268.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.