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


PUBCHEM-ZINC06584764

 MMsINC code: MMs03809495
Type: Neutral
Formula: C8H10ClN3O
SMILES:   ClC\C=C\CN1C=CC(=NC1=O)N
InChI:   InChI=1/C8H10ClN3O/c9-4-1-2-5-12-6-3-7(10)11-8(12)13/h1-3,6H,4-5H2,(H2,10,11,13)/b2-1+

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)=1.27189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.641 g/mol  logS: -1.77892  SlogP: 1.0879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110098  Sterimol/B1: 2.85594  Sterimol/B2: 2.91856  Sterimol/B3: 3.8798
  Sterimol/B4: 5.12359  Sterimol/L: 12.4553 
 
 Surface and Volume Properties
  Accessible surface: 394.97  Positive charged surface: 223.658  Negative charged surface: 171.312  Volume: 179.375
  Hydrophobic surface: 155.271  Hydrophilic surface: 239.699
 
 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.