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


NCID-ZINC01565011

 MMsINC code: MMs02226626
Type: Ionized
Formula: C7H16N5O3+
SMILES:   O=C([O-])C([NH3+])CCCNC(=O)NC(=[NH2+])N
InChI:   InChI=1/C7H15N5O3/c8-4(5(13)14)2-1-3-11-7(15)12-6(9)10/h4H,1-3,8H2,(H,13,14)(H5,9,10,11,12,15)/p+1/t4-/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)=-107.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.237 g/mol  logS: -0.44202  SlogP: -5.5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04086  Sterimol/B1: 2.80676  Sterimol/B2: 2.99371  Sterimol/B3: 3.28113
  Sterimol/B4: 3.5064  Sterimol/L: 15.5336 
 
 Surface and Volume Properties
  Accessible surface: 450.096  Positive charged surface: 335.961  Negative charged surface: 114.135  Volume: 198.875
  Hydrophobic surface: 107.375  Hydrophilic surface: 342.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02226625
NCID-ZINC01565011