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


CHEMBLOCK-ZINC00091975

 MMsINC code: MMs00496392
Type: Neutral
Formula: C9H9ClN2O
SMILES:   ClCC(O)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C9H9ClN2O/c10-5-8(13)9-11-6-3-1-2-4-7(6)12-9/h1-4,8,13H,5H2,(H,11,12)/t8-/m1/s1

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)=29.3715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.637 g/mol  logS: -2.1727  SlogP: 1.9306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639983  Sterimol/B1: 3.13712  Sterimol/B2: 3.39929  Sterimol/B3: 3.47551
  Sterimol/B4: 4.47524  Sterimol/L: 12.9838 
 
 Surface and Volume Properties
  Accessible surface: 390.631  Positive charged surface: 202.406  Negative charged surface: 188.225  Volume: 175.5
  Hydrophobic surface: 234.124  Hydrophilic surface: 156.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.