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


BACHEM-ZINC02561116

 MMsINC code: MMs00484192
Type: Ionized
Formula: C6H13N2O2+
SMILES:   O=C([O-])C([NH3+])C\C=C\C[NH3+]
InChI:   InChI=1/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+1/b2-1+/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)=9.04885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: 0.43149  SlogP: -3.465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089173  Sterimol/B1: 2.52325  Sterimol/B2: 2.78033  Sterimol/B3: 3.2064
  Sterimol/B4: 4.33383  Sterimol/L: 11.4413 
 
 Surface and Volume Properties
  Accessible surface: 352.246  Positive charged surface: 268.324  Negative charged surface: 83.9217  Volume: 146.125
  Hydrophobic surface: 116.957  Hydrophilic surface: 235.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs00484191
BACHEM-ZINC02561116