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


PUBCHEM-ZINC04533932

 MMsINC code: MMs03130841
Type: Neutral
Formula: C18H19N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC(=O)c3ccc(OC)cc3)c2nc1
InChI:   InChI=1/C18H19N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-26H,6H2,1H3,(H,19,20,22,27)/t11-,13+,14-,18+/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)=147.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.379 g/mol  logS: -3.26217  SlogP: -0.2058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258492  Sterimol/B1: 2.67156  Sterimol/B2: 3.32739  Sterimol/B3: 3.32939
  Sterimol/B4: 8.53407  Sterimol/L: 18.9422 
 
 Surface and Volume Properties
  Accessible surface: 646.426  Positive charged surface: 473.135  Negative charged surface: 173.291  Volume: 345.5
  Hydrophobic surface: 374.718  Hydrophilic surface: 271.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: no related molecules available.