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


NCID-ZINC01633681

 MMsINC code: MMs02277872
Type: Neutral
Formula: C16H20N5O5P
SMILES:   P(O)(O)(=O)C(CC(Cn1c2N=C(NC(=O)c2nc1)N)CO)c1ccccc1
InChI:   InChI=1/C16H20N5O5P/c17-16-19-14-13(15(23)20-16)18-9-21(14)7-10(8-22)6-12(27(24,25)26)11-4-2-1-3-5-11/h1-5,9-10,12,22H,6-8H2,(H2,24,25,26)(H3,17,19,20,23)/t10-,12+/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)=25.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.34 g/mol  logS: -2.27501  SlogP: -0.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143343  Sterimol/B1: 2.48772  Sterimol/B2: 3.57944  Sterimol/B3: 4.82736
  Sterimol/B4: 8.39311  Sterimol/L: 14.2149 
 
 Surface and Volume Properties
  Accessible surface: 598.581  Positive charged surface: 379.306  Negative charged surface: 219.274  Volume: 332.75
  Hydrophobic surface: 282.577  Hydrophilic surface: 316.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.