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


ACROSORGANICS-ZINC00001757

 MMsINC code: MMs00002644
Type: Neutral
Formula: C9H7ClN2O
SMILES:   Clc1cc(-c2n[nH]cc2)c(O)cc1
InChI:   InChI=1/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)

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)=42.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.621 g/mol  logS: -2.58844  SlogP: 2.4357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0048385  Sterimol/B1: 2.15865  Sterimol/B2: 2.18545  Sterimol/B3: 4.24807
  Sterimol/B4: 4.74552  Sterimol/L: 11.3314 
 
 Surface and Volume Properties
  Accessible surface: 367.289  Positive charged surface: 175.591  Negative charged surface: 191.697  Volume: 169
  Hydrophobic surface: 240.734  Hydrophilic surface: 126.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.