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


ENAMINE-ZINC03197651

 MMsINC code: MMs01303311
Type: Neutral
Formula: C14H12F3N5O
SMILES:   FC(F)(F)C1=CC(=O)Nc2n(nc(c12)C)-c1nc(cc(n1)C)C
InChI:   InChI=1/C14H12F3N5O/c1-6-4-7(2)19-13(18-6)22-12-11(8(3)21-22)9(14(15,16)17)5-10(23)20-12/h4-5H,1-3H3,(H,20,23)

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)=84.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.278 g/mol  logS: -4.21771  SlogP: 2.90526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175757  Sterimol/B1: 2.63784  Sterimol/B2: 2.63849  Sterimol/B3: 3.05023
  Sterimol/B4: 7.48917  Sterimol/L: 13.9965 
 
 Surface and Volume Properties
  Accessible surface: 511.751  Positive charged surface: 249.673  Negative charged surface: 262.078  Volume: 266.25
  Hydrophobic surface: 327.318  Hydrophilic surface: 184.433
 
 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.