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


IFLAB-ZINC04374992

 MMsINC code: MMs02049756
Type: Neutral
Formula: C14H14F2N6O
SMILES:   Fc1cc(Nc2nc(NCCO)c3c(n2)n(nc3)C)ccc1F
InChI:   InChI=1/C14H14F2N6O/c1-22-13-9(7-18-22)12(17-4-5-23)20-14(21-13)19-8-2-3-10(15)11(16)6-8/h2-3,6-7,23H,4-5H2,1H3,(H2,17,19,20,21)

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)=52.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.303 g/mol  logS: -3.94617  SlogP: 2.1485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427521  Sterimol/B1: 2.79387  Sterimol/B2: 2.92646  Sterimol/B3: 2.9657
  Sterimol/B4: 9.10709  Sterimol/L: 14.6355 
 
 Surface and Volume Properties
  Accessible surface: 532.167  Positive charged surface: 369.237  Negative charged surface: 157.449  Volume: 273.625
  Hydrophobic surface: 399.322  Hydrophilic surface: 132.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.