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


IBS-ZINC05343679

 MMsINC code: MMs01940756
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccccc1NC(=O)c1[nH]nc(c1)-c1ccc(cc1O)C
InChI:   InChI=1/C17H14ClN3O2/c1-10-6-7-11(16(22)8-10)14-9-15(21-20-14)17(23)19-13-5-3-2-4-12(13)18/h2-9,22H,1H3,(H,19,23)(H,20,21)

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)=81.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -5.18527  SlogP: 3.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010404  Sterimol/B1: 2.86656  Sterimol/B2: 2.8878  Sterimol/B3: 3.27816
  Sterimol/B4: 5.34978  Sterimol/L: 18.7094 
 
 Surface and Volume Properties
  Accessible surface: 560.486  Positive charged surface: 289.803  Negative charged surface: 270.682  Volume: 294.875
  Hydrophobic surface: 429.513  Hydrophilic surface: 130.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.