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


MAYBRIDGE-ZINC00141317

 MMsINC code: MMs02139580
Type: Neutral
Formula: C10H9ClN2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1C
InChI:   InChI=1/C10H9ClN2/c1-7-10(6-12-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)

Download   format file 
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)=37.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.649 g/mol  logS: -3.29498  SlogP: 3.03852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956041  Sterimol/B1: 2.14249  Sterimol/B2: 2.14834  Sterimol/B3: 3.4777
  Sterimol/B4: 5.93719  Sterimol/L: 12.0834 
 
 Surface and Volume Properties
  Accessible surface: 379.347  Positive charged surface: 182.839  Negative charged surface: 196.508  Volume: 180.875
  Hydrophobic surface: 295.073  Hydrophilic surface: 84.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.