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


ASINEX-ZINC04690643

 MMsINC code: MMs00360100
Type: Neutral
Formula: C18H20N4O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)\C=C(/NNC(=O)c1ncccc1)\C
InChI:   InChI=1/C18H20N4O3/c1-13(21-22-18(24)16-5-3-4-10-19-16)11-17(23)20-12-14-6-8-15(25-2)9-7-14/h3-11,21H,12H2,1-2H3,(H,20,23)(H,22,24)/b13-11-

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)=90.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -2.69266  SlogP: 1.8112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224527  Sterimol/B1: 2.192  Sterimol/B2: 3.5568  Sterimol/B3: 3.84269
  Sterimol/B4: 7.17252  Sterimol/L: 22.4528 
 
 Surface and Volume Properties
  Accessible surface: 647.325  Positive charged surface: 421.609  Negative charged surface: 225.716  Volume: 324.625
  Hydrophobic surface: 520.916  Hydrophilic surface: 126.409
 
 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


MMs00360101
ASINEX-ZINC04690643