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


IBS-ZINC04734709

 MMsINC code: MMs01890897
Type: Neutral
Formula: C17H13F5N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC2=C1C(=O)CC(C2)C)C(F)(F)F
InChI:   InChI=1/C17H13F5N4O/c1-7-2-11-13(12(27)3-7)14(8-4-9(18)6-10(19)5-8)26-16(23-11)24-15(25-26)17(20,21)22/h4-7,14H,2-3H2,1H3,(H,23,24,25)/t7-,14-/m0/s1

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)=86.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.308 g/mol  logS: -5.21264  SlogP: 4.2501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160629  Sterimol/B1: 3.69199  Sterimol/B2: 4.47114  Sterimol/B3: 5.04648
  Sterimol/B4: 6.75473  Sterimol/L: 13.9316 
 
 Surface and Volume Properties
  Accessible surface: 555.15  Positive charged surface: 258.231  Negative charged surface: 296.919  Volume: 298
  Hydrophobic surface: 324.091  Hydrophilic surface: 231.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.