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


ACROSORGANICS-ZINC01586437

 MMsINC code: MMs00009546
Type: Neutral
Formula: C4H12N2
SMILES:   N(CCCN)C
InChI:   InChI=1/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3

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)=-4.31535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.154 g/mol  logS: 0.74939  SlogP: -0.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756514  Sterimol/B1: 2.33597  Sterimol/B2: 2.53794  Sterimol/B3: 2.64086
  Sterimol/B4: 2.76248  Sterimol/L: 10.5671 
 
 Surface and Volume Properties
  Accessible surface: 291.337  Positive charged surface: 264.812  Negative charged surface: 26.5251  Volume: 107.875
  Hydrophobic surface: 197.408  Hydrophilic surface: 93.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs00009547
ACROSORGANICS-ZINC01586437