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


PUBCHEM-ZINC06501195

 MMsINC code: MMs03770492
Type: Neutral
Formula: C16H14F3N5O
SMILES:   FC(F)(F)c1cc(N2C(Nc3nc(cc(n3)C)C)=CNC2=O)ccc1
InChI:   InChI=1/C16H14F3N5O/c1-9-6-10(2)22-14(21-9)23-13-8-20-15(25)24(13)12-5-3-4-11(7-12)16(17,18)19/h3-8H,1-2H3,(H,20,25)(H,21,22,23)

Download   format file 
Drug Similarity  |  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)=80.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.316 g/mol  logS: -4.64385  SlogP: 3.86434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196338  Sterimol/B1: 2.1289  Sterimol/B2: 5.09107  Sterimol/B3: 5.59223
  Sterimol/B4: 6.62637  Sterimol/L: 14.7006 
 
 Surface and Volume Properties
  Accessible surface: 563.566  Positive charged surface: 288.583  Negative charged surface: 274.983  Volume: 295.25
  Hydrophobic surface: 351.168  Hydrophilic surface: 212.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.