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


MDPI-ZINC03844477

 MMsINC code: MMs02177738
Type: Neutral
Formula: C10H10N2
SMILES:   n1cn(cc1-c1ccccc1)C
InChI:   InChI=1/C10H10N2/c1-12-7-10(11-8-12)9-5-3-2-4-6-9/h2-8H,1H3

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)=29.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -2.27829  SlogP: 2.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00835453  Sterimol/B1: 2.10046  Sterimol/B2: 2.51287  Sterimol/B3: 3.27492
  Sterimol/B4: 4.29599  Sterimol/L: 12.4371 
 
 Surface and Volume Properties
  Accessible surface: 367.326  Positive charged surface: 249.712  Negative charged surface: 117.613  Volume: 168
  Hydrophobic surface: 339.739  Hydrophilic surface: 27.587
 
 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


MMs02177739
MDPI-ZINC03844477