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


PUBCHEM-ZINC01069017

 MMsINC code: MMs02763718
Type: Neutral
Formula: C17H20F3N5O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C(C)C)C(=O)NN
InChI:   InChI=1/C17H20F3N5O/c1-9(2)10-3-5-11(6-4-10)12-7-14(17(18,19)20)25-15(22-12)8-13(24-25)16(26)23-21/h3-6,8-9,12,14,22H,7,21H2,1-2H3,(H,23,26)/t12-,14+/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)=98.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.375 g/mol  logS: -4.91348  SlogP: 3.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498107  Sterimol/B1: 2.71952  Sterimol/B2: 3.62243  Sterimol/B3: 3.86784
  Sterimol/B4: 7.34644  Sterimol/L: 18.5927 
 
 Surface and Volume Properties
  Accessible surface: 596.911  Positive charged surface: 340.255  Negative charged surface: 256.656  Volume: 322.625
  Hydrophobic surface: 300.264  Hydrophilic surface: 296.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.