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


PUBCHEM-ZINC04682146

 MMsINC code: MMs03155575
Type: Neutral
Formula: C8H13N3
SMILES:   n1cccnc1NCC(C)C
InChI:   InChI=1/C8H13N3/c1-7(2)6-11-8-9-4-3-5-10-8/h3-5,7H,6H2,1-2H3,(H,9,10,11)

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)=-5.90859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -1.41669  SlogP: 1.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537112  Sterimol/B1: 2.5977  Sterimol/B2: 2.72593  Sterimol/B3: 3.40983
  Sterimol/B4: 4.47794  Sterimol/L: 12.3971 
 
 Surface and Volume Properties
  Accessible surface: 366.839  Positive charged surface: 288.745  Negative charged surface: 78.0933  Volume: 164.5
  Hydrophobic surface: 277.995  Hydrophilic surface: 88.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.