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


ACROSORGANICS-ZINC03785357

 MMsINC code: MMs00015077
Type: Ionized
Formula: C6H13N2O+
SMILES:   O=C1NCCCCC1[NH3+]
InChI:   InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/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)=13.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -0.18423  SlogP: -1.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176106  Sterimol/B1: 2.42746  Sterimol/B2: 2.90812  Sterimol/B3: 3.0286
  Sterimol/B4: 5.39878  Sterimol/L: 8.97937 
 
 Surface and Volume Properties
  Accessible surface: 309.854  Positive charged surface: 259.332  Negative charged surface: 50.5224  Volume: 136.125
  Hydrophobic surface: 178.634  Hydrophilic surface: 131.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00015076
ACROSORGANICS-ZINC03785357