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


BACHEM-ZINC02244313

 MMsINC code: MMs00482814
Type: Ionized
Formula: C6H17N3O+2
SMILES:   O=C(N)C([NH3+])CCCC[NH3+]
InChI:   InChI=1/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/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)=22.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.222 g/mol  logS: 0.19165  SlogP: -2.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720731  Sterimol/B1: 2.62959  Sterimol/B2: 3.20061  Sterimol/B3: 3.30604
  Sterimol/B4: 4.09762  Sterimol/L: 12.1552 
 
 Surface and Volume Properties
  Accessible surface: 378.536  Positive charged surface: 328.034  Negative charged surface: 50.5027  Volume: 158.75
  Hydrophobic surface: 134.292  Hydrophilic surface: 244.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00482813
BACHEM-ZINC02244313