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


IBS-ZINC04871935

 MMsINC code: MMs01904293
Type: Neutral
Formula: C17H14N6O
SMILES:   Oc1ccccc1/C(=N/NC1=Nn2c(nnc2)-c2c1cccc2)/C
InChI:   InChI=1/C17H14N6O/c1-11(12-6-4-5-9-15(12)24)19-20-16-13-7-2-3-8-14(13)17-21-18-10-23(17)22-16/h2-10,24H,1H3,(H,20,22)/b19-11-

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)=108.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.34 g/mol  logS: -5.01606  SlogP: 2.1878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063857  Sterimol/B1: 2.65653  Sterimol/B2: 2.95785  Sterimol/B3: 4.40832
  Sterimol/B4: 8.33381  Sterimol/L: 13.6313 
 
 Surface and Volume Properties
  Accessible surface: 552.558  Positive charged surface: 323.313  Negative charged surface: 229.244  Volume: 296.5
  Hydrophobic surface: 427.538  Hydrophilic surface: 125.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.