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


PUBCHEM-ZINC06018809

 MMsINC code: MMs03494385
Type: Neutral
Formula: C16H14ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC(=O)N)c2cc1
InChI:   InChI=1/C16H14ClN3O2/c1-22-10-3-5-13-12(7-10)16(19-8-15(18)21)11-4-2-9(17)6-14(11)20-13/h2-7H,8H2,1H3,(H2,18,21)(H,19,20)

Download   format file 
Drug Similarity  |  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)=135.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.76 g/mol  logS: -4.67979  SlogP: 2.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461951  Sterimol/B1: 2.89448  Sterimol/B2: 3.16448  Sterimol/B3: 5.92943
  Sterimol/B4: 6.69508  Sterimol/L: 14.8176 
 
 Surface and Volume Properties
  Accessible surface: 535.698  Positive charged surface: 305.16  Negative charged surface: 220.721  Volume: 281.5
  Hydrophobic surface: 372.691  Hydrophilic surface: 163.007
 
 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: no related molecules available.