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


IFLAB-ZINC04101259

 MMsINC code: MMs02016000
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccccc1CNC(=O)c1ocnc1C
InChI:   InChI=1/C12H11ClN2O2/c1-8-11(17-7-15-8)12(16)14-6-9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3,(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)=29.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.31404  SlogP: 2.83282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808074  Sterimol/B1: 2.47117  Sterimol/B2: 3.68244  Sterimol/B3: 4.37649
  Sterimol/B4: 5.87086  Sterimol/L: 14.1853 
 
 Surface and Volume Properties
  Accessible surface: 462.992  Positive charged surface: 266.933  Negative charged surface: 196.059  Volume: 226.125
  Hydrophobic surface: 352.365  Hydrophilic surface: 110.627
 
 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.