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


MAYBRIDGE-ZINC00148156

 MMsINC code: MMs02141136
Type: Neutral
Formula: C15H19FN4O
SMILES:   Fc1ccc(NC(=O)Nc2n(nc(c2)C(C)(C)C)C)cc1
InChI:   InChI=1/C15H19FN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)

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)=65.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.342 g/mol  logS: -3.10704  SlogP: 3.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518737  Sterimol/B1: 2.27915  Sterimol/B2: 2.52061  Sterimol/B3: 4.87711
  Sterimol/B4: 7.43618  Sterimol/L: 15.5886 
 
 Surface and Volume Properties
  Accessible surface: 543.895  Positive charged surface: 350.866  Negative charged surface: 193.029  Volume: 280.25
  Hydrophobic surface: 431.062  Hydrophilic surface: 112.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.