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


ASINEX-ZINC02754334

 MMsINC code: MMs00277549
Type: Neutral
Formula: C20H18F3N5O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)Nc1cccnc1
InChI:   InChI=1/C20H18F3N5O/c1-12-4-6-13(7-5-12)15-9-17(20(21,22)23)28-18(26-15)10-16(27-28)19(29)25-14-3-2-8-24-11-14/h2-8,10-11,15,17,26H,9H2,1H3,(H,25,29)/t15-,17-/m0/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)=122.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.392 g/mol  logS: -4.36284  SlogP: 5.11002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945247  Sterimol/B1: 2.27335  Sterimol/B2: 3.09973  Sterimol/B3: 5.34643
  Sterimol/B4: 8.84602  Sterimol/L: 18.0003 
 
 Surface and Volume Properties
  Accessible surface: 633.47  Positive charged surface: 365.38  Negative charged surface: 268.09  Volume: 347.375
  Hydrophobic surface: 446.149  Hydrophilic surface: 187.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.