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


ASINEX-ZINC04387062

 MMsINC code: MMs00331906
Type: Neutral
Formula: C14H11F3N4O2
SMILES:   FC(F)(F)c1ccc(cc1)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C14H11F3N4O2/c15-14(16,17)7-3-1-6(2-4-7)8-5-9(22)19-11-10(8)12(23)21-13(18)20-11/h1-4,8H,5H2,(H4,18,19,20,21,22,23)/t8-/m0/s1

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)=8.84232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.262 g/mol  logS: -3.94197  SlogP: 1.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220644  Sterimol/B1: 2.59726  Sterimol/B2: 3.62556  Sterimol/B3: 5.27239
  Sterimol/B4: 5.4116  Sterimol/L: 13.6786 
 
 Surface and Volume Properties
  Accessible surface: 487.996  Positive charged surface: 239.893  Negative charged surface: 248.103  Volume: 252.25
  Hydrophobic surface: 154.322  Hydrophilic surface: 333.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.