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


NCID-ZINC05574885

 MMsINC code: MMs02477219
Type: Neutral
Formula: C12H12FN5O6
SMILES:   Fc1nc(N)c2ncn(c2n1)C1OC(COC=O)C(OC=O)C1O
InChI:   InChI=1/C12H12FN5O6/c13-12-16-9(14)6-10(17-12)18(2-15-6)11-7(21)8(23-4-20)5(24-11)1-22-3-19/h2-5,7-8,11,21H,1H2,(H2,14,16,17)/t5-,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)=95.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.255 g/mol  logS: -2.87338  SlogP: -1.384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802194  Sterimol/B1: 2.97127  Sterimol/B2: 3.90648  Sterimol/B3: 4.31549
  Sterimol/B4: 6.65618  Sterimol/L: 14.3742 
 
 Surface and Volume Properties
  Accessible surface: 521.454  Positive charged surface: 330.36  Negative charged surface: 191.094  Volume: 264.75
  Hydrophobic surface: 180.25  Hydrophilic surface: 341.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02477220
NCID-ZINC05574885