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


NCID-ZINC05492921

 MMsINC code: MMs02466347
Type: Neutral
Formula: C14H15F2N5O8
SMILES:   FC(F)(C(Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O)C(O)=O)C(O)=O
InChI:   InChI=1/C14H15F2N5O8/c15-14(16,13(27)28)8(12(25)26)20-9-5-10(18-2-17-9)21(3-19-5)11-7(24)6(23)4(1-22)29-11/h2-4,6-8,11,22-24H,1H2,(H,25,26)(H,27,28)(H,17,18,20)/t4-,6+,7+,8-,11+/m0/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)=145.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.297 g/mol  logS: -1.73328  SlogP: -1.4618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0874926  Sterimol/B1: 2.48379  Sterimol/B2: 3.63277  Sterimol/B3: 4.43865
  Sterimol/B4: 7.60753  Sterimol/L: 15.7554 
 
 Surface and Volume Properties
  Accessible surface: 599.006  Positive charged surface: 378.152  Negative charged surface: 220.854  Volume: 313.75
  Hydrophobic surface: 153.234  Hydrophilic surface: 445.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02466348
NCID-ZINC05492921