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


IBS-ZINC02345511

 MMsINC code: MMs01838636
Type: Neutral
Formula: C20H16N6O2
SMILES:   Oc1cc(cc(O)c1)-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1ccc(cc1C)C
InChI:   InChI=1/C20H16N6O2/c1-11-3-4-17(12(2)5-11)26-19-16(9-22-26)20-23-18(24-25(20)10-21-19)13-6-14(27)8-15(28)7-13/h3-10,27-28H,1-2H3

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)=134.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.388 g/mol  logS: -6.18109  SlogP: 3.34734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018403  Sterimol/B1: 2.91514  Sterimol/B2: 3.26814  Sterimol/B3: 3.41433
  Sterimol/B4: 5.68661  Sterimol/L: 19.9747 
 
 Surface and Volume Properties
  Accessible surface: 631.202  Positive charged surface: 393.05  Negative charged surface: 238.152  Volume: 338.25
  Hydrophobic surface: 450.769  Hydrophilic surface: 180.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.