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


PUBCHEM-ZINC02766485

 MMsINC code: MMs02920210
Type: Neutral
Formula: C12H15F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)C(C)(C)C)C#N
InChI:   InChI=1/C12H15F3N4/c1-11(2,3)8-4-9(12(13,14)15)19-10(18-8)7(5-16)6-17-19/h6,8-9,18H,4H2,1-3H3/t8-,9+/m1/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)=94.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.274 g/mol  logS: -2.5397  SlogP: 3.60388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152229  Sterimol/B1: 2.57184  Sterimol/B2: 4.08447  Sterimol/B3: 4.40545
  Sterimol/B4: 7.21663  Sterimol/L: 11.6824 
 
 Surface and Volume Properties
  Accessible surface: 455.604  Positive charged surface: 245.979  Negative charged surface: 209.626  Volume: 235.875
  Hydrophobic surface: 215.806  Hydrophilic surface: 239.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.