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


IBS-ZINC05164898

 MMsINC code: MMs01927244
Type: Tautomer
Formula: C14H16FN5
SMILES:   Fc1cc2c3ncnc(NCCN(C)C)c3[nH]c2cc1
InChI:   InChI=1/C14H16FN5/c1-20(2)6-5-16-14-13-12(17-8-18-14)10-7-9(15)3-4-11(10)19-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,16,17,18)

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)=36.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.315 g/mol  logS: -2.69371  SlogP: 2.2237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204194  Sterimol/B1: 2.41017  Sterimol/B2: 3.21532  Sterimol/B3: 3.75716
  Sterimol/B4: 6.69967  Sterimol/L: 16.9977 
 
 Surface and Volume Properties
  Accessible surface: 511.933  Positive charged surface: 373.489  Negative charged surface: 132.779  Volume: 258.5
  Hydrophobic surface: 405.218  Hydrophilic surface: 106.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01927243
IBS-ZINC05164898