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


PUBCHEM-ZINC02047601

 MMsINC code: MMs02865477
Type: Ionized
Formula: C6H13N2O2+
SMILES:   O=C(NC)CCC([NH3+])C=O
InChI:   InChI=1/C6H12N2O2/c1-8-6(10)3-2-5(7)4-9/h4-5H,2-3,7H2,1H3,(H,8,10)/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)=3.56861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: 0.45368  SlogP: -1.678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642702  Sterimol/B1: 2.57263  Sterimol/B2: 3.05632  Sterimol/B3: 3.41871
  Sterimol/B4: 3.47336  Sterimol/L: 12.3844 
 
 Surface and Volume Properties
  Accessible surface: 355.499  Positive charged surface: 291.319  Negative charged surface: 64.1802  Volume: 148.25
  Hydrophobic surface: 179.544  Hydrophilic surface: 175.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02865476
PUBCHEM-ZINC02047601