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


IBS-ZINC00519970

MMsINC code: MMs01744456

Type: Neutral
Formula: C10H12N2
SMILES:   n1c2cc(C)c(cc2n(c1)C)C
InChI:   InChI=1/C10H12N2/c1-7-4-9-10(5-8(7)2)12(3)6-11-9/h4-6H,1-3H3

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)=33.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.22 g/mol  logS: -2.64643  SlogP: 2.54934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297284  Sterimol/B1: 2.10281  Sterimol/B2: 2.51218  Sterimol/B3: 3.26022
  Sterimol/B4: 5.07118  Sterimol/L: 10.9135 
 
 Surface and Volume Properties
  Accessible surface: 366.596  Positive charged surface: 257.133  Negative charged surface: 109.463  Volume: 171.125
  Hydrophobic surface: 336.921  Hydrophilic surface: 29.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.