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


ASINEX-ZINC04599447

 MMsINC code: MMs00355031
Type: Neutral
Formula: C18H18Cl2N4O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NN\C(=C/C(=O)Nc1nccc(c1)C)\C
InChI:   InChI=1/C18H18Cl2N4O3/c1-11-5-6-21-16(7-11)22-17(25)8-12(2)23-24-18(26)10-27-15-4-3-13(19)9-14(15)20/h3-9,23H,10H2,1-2H3,(H,24,26)(H,21,22,25)/b12-8-

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)=102.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.273 g/mol  logS: -4.8759  SlogP: 3.23892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201749  Sterimol/B1: 2.11197  Sterimol/B2: 2.15521  Sterimol/B3: 4.72985
  Sterimol/B4: 9.75097  Sterimol/L: 21.0574 
 
 Surface and Volume Properties
  Accessible surface: 690.198  Positive charged surface: 354.06  Negative charged surface: 336.138  Volume: 356.625
  Hydrophobic surface: 569.126  Hydrophilic surface: 121.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00355032
ASINEX-ZINC04599447