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


IBS-ZINC00541001

 MMsINC code: MMs01750896
Type: Neutral
Formula: C18H11FN6O
SMILES:   Fc1ccc(-n2ncc3-c4nc(nn4C=Nc23)-c2ccccc2O)cc1
InChI:   InChI=1/C18H11FN6O/c19-11-5-7-12(8-6-11)25-17-14(9-21-25)18-22-16(23-24(18)10-20-17)13-3-1-2-4-15(13)26/h1-10,26H

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)=129.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.325 g/mol  logS: -6.20363  SlogP: 3.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00936713  Sterimol/B1: 2.55211  Sterimol/B2: 2.87188  Sterimol/B3: 3.17814
  Sterimol/B4: 5.76216  Sterimol/L: 19.1561 
 
 Surface and Volume Properties
  Accessible surface: 572.966  Positive charged surface: 323.561  Negative charged surface: 249.405  Volume: 300.5
  Hydrophobic surface: 457.098  Hydrophilic surface: 115.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.