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


PUBCHEM-ZINC01582675

 MMsINC code: MMs02815256
Type: Neutral
Formula: C14H22N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OCC)(OCC)=O
InChI:   InChI=1/C14H22N5O7P/c1-3-23-27(22,24-4-2)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,3-5H2,1-2H3,(H2,15,16,17)/t8-,10-,11+,14-/m1/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)=58.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.332 g/mol  logS: -2.09504  SlogP: -0.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523777  Sterimol/B1: 2.13277  Sterimol/B2: 3.24331  Sterimol/B3: 4.70798
  Sterimol/B4: 9.45953  Sterimol/L: 17.8149 
 
 Surface and Volume Properties
  Accessible surface: 675.238  Positive charged surface: 496.864  Negative charged surface: 178.374  Volume: 341.625
  Hydrophobic surface: 325.215  Hydrophilic surface: 350.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 10  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


MMs02815257
PUBCHEM-ZINC01582675