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


PUBCHEM-ZINC02168057

 MMsINC code: MMs02879429
Type: Neutral
Formula: C12H11N
SMILES:   Nc1c2CCc3c2c(cc1)ccc3
InChI:   InChI=1/C12H11N/c13-11-7-5-9-3-1-2-8-4-6-10(11)12(8)9/h1-3,5,7H,4,6,13H2

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)=56.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.227 g/mol  logS: -3.51599  SlogP: 2.52054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278034  Sterimol/B1: 2.37939  Sterimol/B2: 2.38057  Sterimol/B3: 4.13491
  Sterimol/B4: 5.09506  Sterimol/L: 10.8291 
 
 Surface and Volume Properties
  Accessible surface: 361.444  Positive charged surface: 223.546  Negative charged surface: 126.827  Volume: 176.625
  Hydrophobic surface: 307.543  Hydrophilic surface: 53.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.