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


PUBCHEM-ZINC01633689

 MMsINC code: MMs02817103
Type: Neutral
Formula: C16H20N5O4P
SMILES:   P(O)(O)(=O)C(CC(Cn1c2ncnc(N)c2nc1)CO)c1ccccc1
InChI:   InChI=1/C16H20N5O4P/c17-15-14-16(19-9-18-15)21(10-20-14)7-11(8-22)6-13(26(23,24)25)12-4-2-1-3-5-12/h1-5,9-11,13,22H,6-8H2,(H2,17,18,19)(H2,23,24,25)/t11-,13+/m1/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)=44.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.341 g/mol  logS: -2.57203  SlogP: 0.6178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136783  Sterimol/B1: 2.5428  Sterimol/B2: 3.63319  Sterimol/B3: 4.31003
  Sterimol/B4: 8.4783  Sterimol/L: 15.234 
 
 Surface and Volume Properties
  Accessible surface: 586.581  Positive charged surface: 398.905  Negative charged surface: 187.676  Volume: 329.25
  Hydrophobic surface: 297.629  Hydrophilic surface: 288.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.