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


PUBCHEM-ZINC01547250

 MMsINC code: MMs02814182
Type: Neutral
Formula: C11H17N6O4P
SMILES:   P(O)(O)(=O)COCCn1c2nc(nc(NC3CC3)c2nc1)N
InChI:   InChI=1/C11H17N6O4P/c12-11-15-9(14-7-1-2-7)8-10(16-11)17(5-13-8)3-4-21-6-22(18,19)20/h5,7H,1-4,6H2,(H2,18,19,20)(H3,12,14,15,16)

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)=-1.83366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.269 g/mol  logS: -1.52729  SlogP: -0.6692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741039  Sterimol/B1: 2.39092  Sterimol/B2: 2.44272  Sterimol/B3: 5.24954
  Sterimol/B4: 6.86204  Sterimol/L: 17.0506 
 
 Surface and Volume Properties
  Accessible surface: 573.169  Positive charged surface: 406.911  Negative charged surface: 166.257  Volume: 278.875
  Hydrophobic surface: 248.391  Hydrophilic surface: 324.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.