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


NCID-ZINC01654867

 MMsINC code: MMs02293539
Type: Ionized
Formula: C9H21N3O5P+
SMILES:   P(O)(O)(=O)CN1CC[NH+](CC[NH2+]CC1)CC(=O)[O-]
InChI:   InChI=1/C9H20N3O5P/c13-9(14)7-11-3-1-10-2-4-12(6-5-11)8-18(15,16)17/h10H,1-8H2,(H,13,14)(H2,15,16,17)/p+1

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)=7.77878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.257 g/mol  logS: 1.45441  SlogP: -6.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.512625  Sterimol/B1: 2.36092  Sterimol/B2: 2.55277  Sterimol/B3: 5.92833
  Sterimol/B4: 6.85479  Sterimol/L: 10.2441 
 
 Surface and Volume Properties
  Accessible surface: 424  Positive charged surface: 329.783  Negative charged surface: 94.2174  Volume: 243.375
  Hydrophobic surface: 224.064  Hydrophilic surface: 199.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 2
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02293538
NCID-ZINC01654867