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


AURORAFEINCHEMIE-ZINC04072694

 MMsINC code: MMs00466109
Type: Tautomer
Formula: C9H10ClN
SMILES:   ClC1Cc2c(cccc2)C1N
InChI:   InChI=1/C9H10ClN/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9H,5,11H2/t8-,9-/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)=39.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.639 g/mol  logS: -1.99895  SlogP: 2.36527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101206  Sterimol/B1: 2.6346  Sterimol/B2: 2.99093  Sterimol/B3: 3.42378
  Sterimol/B4: 4.49253  Sterimol/L: 10.7867 
 
 Surface and Volume Properties
  Accessible surface: 351.753  Positive charged surface: 182.964  Negative charged surface: 168.789  Volume: 160.625
  Hydrophobic surface: 231.302  Hydrophilic surface: 120.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00466108
AURORAFEINCHEMIE-ZINC04072694