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


CHEMBLOCK-ZINC05575019

 MMsINC code: MMs00581077
Type: Tautomer
Formula: C6H11N
SMILES:   NC(CC)(C#C)C
InChI:   InChI=1/C6H11N/c1-4-6(3,7)5-2/h1H,5,7H2,2-3H3/t6-/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)=3.78796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.161 g/mol  logS: -1.05674  SlogP: 0.747008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356027  Sterimol/B1: 2.93863  Sterimol/B2: 2.99563  Sterimol/B3: 3.68691
  Sterimol/B4: 4.0616  Sterimol/L: 9.54588 
 
 Surface and Volume Properties
  Accessible surface: 295.011  Positive charged surface: 183.618  Negative charged surface: 111.393  Volume: 121.375
  Hydrophobic surface: 204.399  Hydrophilic surface: 90.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00581076
CHEMBLOCK-ZINC05575019