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


ACROSORGANICS-ZINC02149369

 MMsINC code: MMs00012948
Type: Neutral
Formula: C9H5ClN2O
SMILES:   ClC(=O)c1nc2c(nc1)cccc2
InChI:   InChI=1/C9H5ClN2O/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H

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)=66.3769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.605 g/mol  logS: -1.96315  SlogP: 2.0088  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.55e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09835  Sterimol/B3: 3.46941
  Sterimol/B4: 4.61801  Sterimol/L: 11.43 
 
 Surface and Volume Properties
  Accessible surface: 355.696  Positive charged surface: 160.211  Negative charged surface: 195.485  Volume: 164.5
  Hydrophobic surface: 200.88  Hydrophilic surface: 154.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.