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


VITASM-ZINC04746828

 MMsINC code: MMs03964447
Type: Neutral
Formula: C16H17F3N4O
SMILES:   FC(F)(F)COc1nnc(N2CCN(CC2)c2ccccc2)cc1
InChI:   InChI=1/C16H17F3N4O/c17-16(18,19)12-24-15-7-6-14(20-21-15)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h1-7H,8-12H2

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)=195.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.333 g/mol  logS: -3.67345  SlogP: 3.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029516  Sterimol/B1: 2.86153  Sterimol/B2: 3.2166  Sterimol/B3: 3.2815
  Sterimol/B4: 4.20734  Sterimol/L: 18.9676 
 
 Surface and Volume Properties
  Accessible surface: 569.534  Positive charged surface: 311.573  Negative charged surface: 257.961  Volume: 295.75
  Hydrophobic surface: 385.007  Hydrophilic surface: 184.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.