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


CHEMBLOCK-ZINC00139346

 MMsINC code: MMs00501172
Type: Neutral
Formula: C13H14F3N3O2
SMILES:   FC(F)(F)C1(O)N(N=C(C1)CCC)C(=O)c1cccnc1
InChI:   InChI=1/C13H14F3N3O2/c1-2-4-10-7-12(21,13(14,15)16)19(18-10)11(20)9-5-3-6-17-8-9/h3,5-6,8,21H,2,4,7H2,1H3/t12-/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)=98.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.268 g/mol  logS: -2.39644  SlogP: 2.7544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795771  Sterimol/B1: 3.36544  Sterimol/B2: 3.51178  Sterimol/B3: 4.02164
  Sterimol/B4: 8.06389  Sterimol/L: 12.0543 
 
 Surface and Volume Properties
  Accessible surface: 479.2  Positive charged surface: 286.685  Negative charged surface: 192.515  Volume: 252
  Hydrophobic surface: 292.361  Hydrophilic surface: 186.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.