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


CHEMBRIDGE-ZINC02248591

 MMsINC code: MMs00705341
Type: Neutral
Formula: C10H12F6N4O
SMILES:   FC(F)(F)C(NC(=O)NCCCn1ccnc1)C(F)(F)F
InChI:   InChI=1/C10H12F6N4O/c11-9(12,13)7(10(14,15)16)19-8(21)18-2-1-4-20-5-3-17-6-20/h3,5-7H,1-2,4H2,(H2,18,19,21)

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)=7.66774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.221 g/mol  logS: -2.26465  SlogP: 3.1718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561056  Sterimol/B1: 2.22465  Sterimol/B2: 3.77574  Sterimol/B3: 3.90067
  Sterimol/B4: 4.45614  Sterimol/L: 16.2815 
 
 Surface and Volume Properties
  Accessible surface: 503.262  Positive charged surface: 268.626  Negative charged surface: 234.636  Volume: 235.375
  Hydrophobic surface: 226.423  Hydrophilic surface: 276.839
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.