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


PUBCHEM-ZINC05011477

 MMsINC code: MMs03189208
Type: Neutral
Formula: C17H18N6O5
SMILES:   O1C(C2OC(OC2C1n1nnc2c1ncnc2N)c1ccc(OC)cc1)CO
InChI:   InChI=1/C17H18N6O5/c1-25-9-4-2-8(3-5-9)17-27-12-10(6-24)26-16(13(12)28-17)23-15-11(21-22-23)14(18)19-7-20-15/h2-5,7,10,12-13,16-17,24H,6H2,1H3,(H2,18,19,20)/t10-,12-,13+,16-,17-/m0/s1

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)=125.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.368 g/mol  logS: -2.85297  SlogP: 0.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758762  Sterimol/B1: 3.61013  Sterimol/B2: 3.79337  Sterimol/B3: 4.20683
  Sterimol/B4: 8.39744  Sterimol/L: 17.6683 
 
 Surface and Volume Properties
  Accessible surface: 629.927  Positive charged surface: 445.88  Negative charged surface: 184.046  Volume: 330.875
  Hydrophobic surface: 352.481  Hydrophilic surface: 277.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.