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


CHEMSTAR-ZINC04501968

 MMsINC code: MMs01112441
Type: Neutral
Formula: C14H10ClIN2O2
SMILES:   Ic1cc(ccc1O)\C=N\NC(=O)c1ccccc1Cl
InChI:   InChI=1/C14H10ClIN2O2/c15-11-4-2-1-3-10(11)14(20)18-17-8-9-5-6-13(19)12(16)7-9/h1-8,19H,(H,18,20)/b17-8+

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)=90.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -4.90201  SlogP: 3.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00118964  Sterimol/B1: 2.19956  Sterimol/B2: 2.51644  Sterimol/B3: 2.6514
  Sterimol/B4: 6.92725  Sterimol/L: 17.059 
 
 Surface and Volume Properties
  Accessible surface: 545.611  Positive charged surface: 228.043  Negative charged surface: 317.568  Volume: 277.75
  Hydrophobic surface: 437.877  Hydrophilic surface: 107.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01112442
CHEMSTAR-ZINC04501968