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


MAYBRIDGE-ZINC01033724

 MMsINC code: MMs02150421
Type: Neutral
Formula: C18H15F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)Nc2n(nc(c2)C)-c2ccccc2)ccc1
InChI:   InChI=1/C18H15F3N4O/c1-12-10-16(25(24-12)15-8-3-2-4-9-15)23-17(26)22-14-7-5-6-13(11-14)18(19,20)21/h2-11H,1H3,(H2,22,23,26)

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)=108.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.339 g/mol  logS: -5.08716  SlogP: 5.15502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403996  Sterimol/B1: 1.969  Sterimol/B2: 2.78669  Sterimol/B3: 4.16244
  Sterimol/B4: 9.28958  Sterimol/L: 16.5658 
 
 Surface and Volume Properties
  Accessible surface: 598.08  Positive charged surface: 278.177  Negative charged surface: 319.903  Volume: 313.25
  Hydrophobic surface: 438.621  Hydrophilic surface: 159.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.