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


ASINEX-ZINC02025234

 MMsINC code: MMs00260700
Type: Neutral
Formula: C16H16N4O4
SMILES:   O(C)c1cc(ccc1O)\C=N\NC(=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C16H16N4O4/c1-24-14-7-11(4-5-13(14)21)10-19-20-16(23)15(22)18-9-12-3-2-6-17-8-12/h2-8,10,21H,9H2,1H3,(H,18,22)(H,20,23)/b19-10+

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)=100.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -2.14101  SlogP: 0.8287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183384  Sterimol/B1: 2.34188  Sterimol/B2: 3.43541  Sterimol/B3: 3.79193
  Sterimol/B4: 6.57948  Sterimol/L: 20.3269 
 
 Surface and Volume Properties
  Accessible surface: 612.136  Positive charged surface: 425.099  Negative charged surface: 187.036  Volume: 301.125
  Hydrophobic surface: 397.815  Hydrophilic surface: 214.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.