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


COMGENEX-ZINC00111877

 MMsINC code: MMs01120504
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccc(NC(=O)c2c(noc2C)C)cc1
InChI:   InChI=1/C12H11ClN2O2/c1-7-11(8(2)17-15-7)12(16)14-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,14,16)

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)=61.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.36229  SlogP: 3.19714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963415  Sterimol/B1: 2.01805  Sterimol/B2: 2.69024  Sterimol/B3: 3.89629
  Sterimol/B4: 7.06948  Sterimol/L: 14.1531 
 
 Surface and Volume Properties
  Accessible surface: 462.255  Positive charged surface: 211.199  Negative charged surface: 251.056  Volume: 223.75
  Hydrophobic surface: 402.483  Hydrophilic surface: 59.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.