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


AURORAFEINCHEMIE-ZINC06732183

 MMsINC code: MMs00480215
Type: Tautomer
Formula: C8H12N2
SMILES:   Nc1ccccc1C(N)C
InChI:   InChI=1/C8H12N2/c1-6(9)7-4-2-3-5-8(7)10/h2-6H,9-10H2,1H3/t6-/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)=35.2827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -1.09789  SlogP: 1.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152146  Sterimol/B1: 2.19029  Sterimol/B2: 3.96697  Sterimol/B3: 4.09149
  Sterimol/B4: 4.3867  Sterimol/L: 9.97845 
 
 Surface and Volume Properties
  Accessible surface: 331.026  Positive charged surface: 218.477  Negative charged surface: 112.549  Volume: 149.375
  Hydrophobic surface: 208.832  Hydrophilic surface: 122.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00480214
AURORAFEINCHEMIE-ZINC06732183