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


CHEMDIV-ZINC03866653

 MMsINC code: MMs00916985
Type: Tautomer
Formula: C12H16N2
SMILES:   N=1CCCCCC=1Nc1ccccc1
InChI:   InChI=1/C12H16N2/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)

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)=44.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.31781  SlogP: 3.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859777  Sterimol/B1: 2.99505  Sterimol/B2: 3.11849  Sterimol/B3: 3.54539
  Sterimol/B4: 4.89101  Sterimol/L: 12.2414 
 
 Surface and Volume Properties
  Accessible surface: 405.999  Positive charged surface: 285.752  Negative charged surface: 120.247  Volume: 202.375
  Hydrophobic surface: 380.324  Hydrophilic surface: 25.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00916982
CHEMDIV-ZINC03866653