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


IBS-ZINC01796674

 MMsINC code: MMs01775319
Type: Neutral
Formula: C23H22N6O3
SMILES:   O(CC)c1cc(ccc1O)\C=N\n1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3
InChI:   InChI=1/C23H22N6O3/c1-3-11-25-23(31)19-20-22(28-16-8-6-5-7-15(16)27-20)29(21(19)24)26-13-14-9-10-17(30)18(12-14)32-4-2/h3,5-10,12-13,30H,1,4,11,24H2,2H3,(H,25,31)/b26-13+

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)=140.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.468 g/mol  logS: -5.24369  SlogP: 3.069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132785  Sterimol/B1: 2.45302  Sterimol/B2: 5.50471  Sterimol/B3: 7.76437
  Sterimol/B4: 9.69467  Sterimol/L: 16.7915 
 
 Surface and Volume Properties
  Accessible surface: 767.828  Positive charged surface: 479.685  Negative charged surface: 288.143  Volume: 405.25
  Hydrophobic surface: 485.411  Hydrophilic surface: 282.417
 
 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.