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


PUBCHEM-ZINC01531053

 MMsINC code: MMs02813418
Type: Ionized
Formula: C7H16N3O2+
SMILES:   O=C([O-])C([NH3+])CCCCC(=[NH2+])N
InChI:   InChI=1/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/p+1/t5-/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)=2.45818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.224 g/mol  logS: -0.45596  SlogP: -3.9765  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758465  Sterimol/B1: 2.7246  Sterimol/B2: 2.90743  Sterimol/B3: 3.29869
  Sterimol/B4: 4.25397  Sterimol/L: 12.9958 
 
 Surface and Volume Properties
  Accessible surface: 396.717  Positive charged surface: 301.587  Negative charged surface: 95.1307  Volume: 173.875
  Hydrophobic surface: 127.691  Hydrophilic surface: 269.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 3
  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:


MMs02813417
PUBCHEM-ZINC01531053