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


PUBCHEM-ZINC00694905

 MMsINC code: MMs02729750
Type: Neutral
Formula: C16H15Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)N\N=C(\C)/c1ncccc1)C
InChI:   InChI=1/C16H15Cl2N3O2/c1-10(14-5-3-4-8-19-14)20-21-16(22)11(2)23-15-7-6-12(17)9-13(15)18/h3-9,11H,1-2H3,(H,21,22)/b20-10-/t11-/m0/s1

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)=120.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.221 g/mol  logS: -4.6117  SlogP: 3.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648327  Sterimol/B1: 2.36332  Sterimol/B2: 4.77054  Sterimol/B3: 4.89265
  Sterimol/B4: 5.29059  Sterimol/L: 16.3454 
 
 Surface and Volume Properties
  Accessible surface: 590.652  Positive charged surface: 284.224  Negative charged surface: 306.428  Volume: 311
  Hydrophobic surface: 503.589  Hydrophilic surface: 87.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.