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


IBS-ZINC05192925

 MMsINC code: MMs01928653
Type: Tautomer
Formula: C18H24FN5
SMILES:   Fc1cc2c3ncnc(NCCN(C(C)C)C(C)C)c3[nH]c2cc1
InChI:   InChI=1/C18H24FN5/c1-11(2)24(12(3)4)8-7-20-18-17-16(21-10-22-18)14-9-13(19)5-6-15(14)23-17/h5-6,9-12,23H,7-8H2,1-4H3,(H,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)=79.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.423 g/mol  logS: -4.00255  SlogP: 3.7809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518738  Sterimol/B1: 3.28076  Sterimol/B2: 3.83198  Sterimol/B3: 4.96704
  Sterimol/B4: 5.90079  Sterimol/L: 18.0623 
 
 Surface and Volume Properties
  Accessible surface: 594.217  Positive charged surface: 387.032  Negative charged surface: 201.409  Volume: 325.125
  Hydrophobic surface: 420.215  Hydrophilic surface: 174.002
 
 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:


MMs01928652
IBS-ZINC05192925