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


MAYBRIDGE-ZINC04333703

 MMsINC code: MMs02167526
Type: Neutral
Formula: C19H14N6O2
SMILES:   O1c2cc(ccc2OC1)\C=N\Nc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H14N6O2/c1-2-4-14(5-3-1)25-19-15(10-23-25)18(20-11-21-19)24-22-9-13-6-7-16-17(8-13)27-12-26-16/h1-11H,12H2,(H,20,21,24)/b22-9+

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)=115.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.361 g/mol  logS: -4.94122  SlogP: 2.9902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00663476  Sterimol/B1: 2.62402  Sterimol/B2: 2.77971  Sterimol/B3: 3.9289
  Sterimol/B4: 4.9459  Sterimol/L: 21.7673 
 
 Surface and Volume Properties
  Accessible surface: 620.035  Positive charged surface: 401.34  Negative charged surface: 212.671  Volume: 325.75
  Hydrophobic surface: 454.923  Hydrophilic surface: 165.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.