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


APOLLO-ZINC01670523

 MMsINC code: MMs00049714
Type: Neutral
Formula: C5H5ClN2O2
SMILES:   ClCC1=CNC(=O)NC1=O
InChI:   InChI=1/C5H5ClN2O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,1H2,(H2,7,8,9,10)

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)=-21.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.56 g/mol  logS: -1.18792  SlogP: -0.0515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627234  Sterimol/B1: 2.19698  Sterimol/B2: 2.42646  Sterimol/B3: 3.60689
  Sterimol/B4: 5.19243  Sterimol/L: 9.90451 
 
 Surface and Volume Properties
  Accessible surface: 298.351  Positive charged surface: 141.218  Negative charged surface: 157.133  Volume: 124.625
  Hydrophobic surface: 70.9675  Hydrophilic surface: 227.3835
 
 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.