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


CHEMDIV-ZINC03907651

 MMsINC code: MMs00919717
Type: Neutral
Formula: C16H12ClN3O2
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)NCc1cccnc1
InChI:   InChI=1/C16H12ClN3O2/c17-13-5-3-12(4-6-13)15-8-14(20-22-15)16(21)19-10-11-2-1-7-18-9-11/h1-9H,10H2,(H,19,21)

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)=63.5338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.744 g/mol  logS: -3.96951  SlogP: 3.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264631  Sterimol/B1: 2.57428  Sterimol/B2: 3.01317  Sterimol/B3: 4.65518
  Sterimol/B4: 5.10365  Sterimol/L: 19.456 
 
 Surface and Volume Properties
  Accessible surface: 557.035  Positive charged surface: 290.689  Negative charged surface: 266.346  Volume: 281.625
  Hydrophobic surface: 455.949  Hydrophilic surface: 101.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.