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


ENAMINE-ZINC02495725

 MMsINC code: MMs01251406
Type: Tautomer
Formula: C8H12N2
SMILES:   n12c(ccc1)C(NCC2)C
InChI:   InChI=1/C8H12N2/c1-7-8-3-2-5-10(8)6-4-9-7/h2-3,5,7,9H,4,6H2,1H3/t7-/m1/s1

Download   format file 
Drug Similarity  |  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)=10.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.09158  SlogP: 1.5142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12759  Sterimol/B1: 2.53835  Sterimol/B2: 2.5419  Sterimol/B3: 3.29098
  Sterimol/B4: 5.97814  Sterimol/L: 9.19713 
 
 Surface and Volume Properties
  Accessible surface: 326.536  Positive charged surface: 238.042  Negative charged surface: 88.4935  Volume: 147
  Hydrophobic surface: 257.613  Hydrophilic surface: 68.923
 
 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:


MMs01251405
ENAMINE-ZINC02495725