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


CHEMDIV-ZINC06804849

 MMsINC code: MMs01032044
Type: Neutral
Formula: C16H15FN6O
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)C1=Nn2c(nnc2)C=C1
InChI:   InChI=1/C16H15FN6O/c17-13-3-1-2-12(10-13)16(24)22-8-6-21(7-9-22)15-5-4-14-19-18-11-23(14)20-15/h1-5,10-11H,6-9H2

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)=107.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.335 g/mol  logS: -2.889  SlogP: 1.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047743  Sterimol/B1: 2.59764  Sterimol/B2: 3.26006  Sterimol/B3: 4.06957
  Sterimol/B4: 6.38522  Sterimol/L: 16.1573 
 
 Surface and Volume Properties
  Accessible surface: 543.036  Positive charged surface: 327.607  Negative charged surface: 215.429  Volume: 289.625
  Hydrophobic surface: 425.08  Hydrophilic surface: 117.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.