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


PUBCHEM-ZINC06224714

 MMsINC code: MMs03619742
Type: Neutral
Formula: C13H9ClIN3O2
SMILES:   Ic1cc(ccc1O)\C=N\NC(=O)c1cccnc1Cl
InChI:   InChI=1/C13H9ClIN3O2/c14-12-9(2-1-5-16-12)13(20)18-17-7-8-3-4-11(19)10(15)6-8/h1-7,19H,(H,18,20)/b17-7+

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)=90.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.591 g/mol  logS: -3.95513  SlogP: 2.8091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00127901  Sterimol/B1: 2.2031  Sterimol/B2: 2.5129  Sterimol/B3: 2.87587
  Sterimol/B4: 6.66968  Sterimol/L: 17.0646 
 
 Surface and Volume Properties
  Accessible surface: 535.886  Positive charged surface: 240.837  Negative charged surface: 295.05  Volume: 273
  Hydrophobic surface: 404.581  Hydrophilic surface: 131.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.