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


CHEMBRIDGE-ZINC04014870

 MMsINC code: MMs00759393
Type: Neutral
Formula: C16H20F4N6O2
SMILES:   FC(F)(C(F)(F)C(=O)NCCCn1ccnc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20F4N6O2/c17-15(18,13(27)23-3-1-7-25-9-5-21-11-25)16(19,20)14(28)24-4-2-8-26-10-6-22-12-26/h5-6,9-12H,1-4,7-8H2,(H,23,27)(H,24,28)

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)=60.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.368 g/mol  logS: -2.33104  SlogP: 2.4356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0241504  Sterimol/B1: 2.39452  Sterimol/B2: 2.59778  Sterimol/B3: 3.9903
  Sterimol/B4: 5.74348  Sterimol/L: 22.5856 
 
 Surface and Volume Properties
  Accessible surface: 675.958  Positive charged surface: 454.027  Negative charged surface: 221.931  Volume: 342.75
  Hydrophobic surface: 423.485  Hydrophilic surface: 252.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.