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


ASINEX-ZINC04400137

 MMsINC code: MMs00332911
Type: Tautomer
Formula: C18H25F3N6
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCN(CC1)C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3/t15-/m1/s1

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)=123.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.434 g/mol  logS: -2.78555  SlogP: 3.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196167  Sterimol/B1: 2.8581  Sterimol/B2: 3.19466  Sterimol/B3: 6.07892
  Sterimol/B4: 9.04974  Sterimol/L: 13.5348 
 
 Surface and Volume Properties
  Accessible surface: 582.029  Positive charged surface: 346.18  Negative charged surface: 203.199  Volume: 348.625
  Hydrophobic surface: 418.665  Hydrophilic surface: 163.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00332910
ASINEX-ZINC04400137