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


PUBCHEM-ZINC01530830

 MMsINC code: MMs02813391
Type: Neutral
Formula: C12H17N2O4P
SMILES:   P(Oc1c2c([nH]cc2CCN(C)C)ccc1)(O)(O)=O
InChI:   InChI=1/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)

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)=-17.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.252 g/mol  logS: -1.10048  SlogP: 0.67327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149194  Sterimol/B1: 3.55589  Sterimol/B2: 3.65661  Sterimol/B3: 5.00241
  Sterimol/B4: 5.52636  Sterimol/L: 12.9796 
 
 Surface and Volume Properties
  Accessible surface: 471.419  Positive charged surface: 318.722  Negative charged surface: 150.076  Volume: 254.125
  Hydrophobic surface: 307.502  Hydrophilic surface: 163.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02813392
PUBCHEM-ZINC01530830