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


PUBCHEM-ZINC05159565

 MMsINC code: MMs03215380
Type: Ionized
Formula: C9H13N3O6P-
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C([NH3+])C(=O)N)(=O)([O-])[O-]
InChI:   InChI=1/C9H14N3O6P/c1-4-8(13)6(7(10)9(11)14)5(2-12-4)3-18-19(15,16)17/h2,7,13H,3,10H2,1H3,(H2,11,14)(H2,15,16,17)/p-1/t7-/m0/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)=-53.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.192 g/mol  logS: 0.06503  SlogP: -3.64178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242116  Sterimol/B1: 3.29486  Sterimol/B2: 3.73646  Sterimol/B3: 4.55847
  Sterimol/B4: 6.26485  Sterimol/L: 12.1774 
 
 Surface and Volume Properties
  Accessible surface: 444.548  Positive charged surface: 256.055  Negative charged surface: 188.493  Volume: 225.875
  Hydrophobic surface: 141.556  Hydrophilic surface: 302.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03215379
PUBCHEM-ZINC05159565