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


IBS-ZINC04741648

 MMsINC code: MMs01891316
Type: Neutral
Formula: C13H12F3N5O
SMILES:   FC(F)(F)c1cc(NC(NC=2NC(=O)C=C(N=2)C)=N)ccc1
InChI:   InChI=1/C13H12F3N5O/c1-7-5-10(22)20-12(18-7)21-11(17)19-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H4,17,18,19,20,21,22)

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)=34.6973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.267 g/mol  logS: -4.12368  SlogP: 2.34277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448438  Sterimol/B1: 2.12441  Sterimol/B2: 2.57273  Sterimol/B3: 4.51904
  Sterimol/B4: 6.65562  Sterimol/L: 14.7812 
 
 Surface and Volume Properties
  Accessible surface: 515.108  Positive charged surface: 265.644  Negative charged surface: 249.464  Volume: 254.375
  Hydrophobic surface: 249.987  Hydrophilic surface: 265.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.