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


NCID-ZINC05392855

 MMsINC code: MMs02458500
Type: Neutral
Formula: C17H20N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(Nc3ccc(OC)cc3)c2nc1)N
InChI:   InChI=1/C17H20N6O5/c1-27-9-4-2-8(3-5-9)20-14-11-15(22-17(18)21-14)23(7-19-11)16-13(26)12(25)10(6-24)28-16/h2-5,7,10,12-13,16,24-26H,6H2,1H3,(H3,18,20,21,22)/t10-,12+,13+,16-/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)=108.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.384 g/mol  logS: -3.23512  SlogP: -0.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336087  Sterimol/B1: 3.36779  Sterimol/B2: 3.61729  Sterimol/B3: 4.00226
  Sterimol/B4: 5.62585  Sterimol/L: 20.3078 
 
 Surface and Volume Properties
  Accessible surface: 636.239  Positive charged surface: 489.643  Negative charged surface: 146.596  Volume: 338.5
  Hydrophobic surface: 359.017  Hydrophilic surface: 277.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs02458501
NCID-ZINC05392855