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


APOLLO-ZINC02555989

 MMsINC code: MMs00053277
Type: Neutral
Formula: C18H14ClN3O3
SMILES:   Clc1ncccc1C(=O)Nc1ccc(Oc2ccc(OC)cc2)nc1
InChI:   InChI=1/C18H14ClN3O3/c1-24-13-5-7-14(8-6-13)25-16-9-4-12(11-21-16)22-18(23)15-3-2-10-20-17(15)19/h2-11H,1H3,(H,22,23)

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)=116.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.781 g/mol  logS: -4.02849  SlogP: 4.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322369  Sterimol/B1: 2.80646  Sterimol/B2: 3.22723  Sterimol/B3: 4.17258
  Sterimol/B4: 6.56297  Sterimol/L: 19.7042 
 
 Surface and Volume Properties
  Accessible surface: 601.524  Positive charged surface: 370.454  Negative charged surface: 231.07  Volume: 315.25
  Hydrophobic surface: 532.708  Hydrophilic surface: 68.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.