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


IBS-ZINC06660631

 MMsINC code: MMs01961045
Type: Neutral
Formula: C16H17FN4O
SMILES:   Fc1ccc(Nc2ncnc3n(CCO)c(C)c(c23)C)cc1
InChI:   InChI=1/C16H17FN4O/c1-10-11(2)21(7-8-22)16-14(10)15(18-9-19-16)20-13-5-3-12(17)4-6-13/h3-6,9,22H,7-8H2,1-2H3,(H,18,19,20)

Download   format file 
Drug Similarity  |  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)=62.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.337 g/mol  logS: -4.20659  SlogP: 3.18954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447967  Sterimol/B1: 2.17229  Sterimol/B2: 2.57942  Sterimol/B3: 3.09575
  Sterimol/B4: 7.76651  Sterimol/L: 16.2349 
 
 Surface and Volume Properties
  Accessible surface: 530.731  Positive charged surface: 343.582  Negative charged surface: 181.848  Volume: 282.125
  Hydrophobic surface: 418.407  Hydrophilic surface: 112.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.