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


NCID-ZINC05847754

 MMsINC code: MMs02507090
Type: Neutral
Formula: C13H16FN5O2
SMILES:   FC1CC(OC1n1c2ncnc(NC3CC3)c2nc1)CO
InChI:   InChI=1/C13H16FN5O2/c14-9-3-8(4-20)21-13(9)19-6-17-10-11(18-7-1-2-7)15-5-16-12(10)19/h5-9,13,20H,1-4H2,(H,15,16,18)/t8-,9+,13+/m1/s1

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)=60.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.302 g/mol  logS: -2.52118  SlogP: 1.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422941  Sterimol/B1: 2.30373  Sterimol/B2: 2.51322  Sterimol/B3: 4.11513
  Sterimol/B4: 6.19854  Sterimol/L: 16.361 
 
 Surface and Volume Properties
  Accessible surface: 529.576  Positive charged surface: 394.482  Negative charged surface: 135.093  Volume: 260.125
  Hydrophobic surface: 295.256  Hydrophilic surface: 234.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.