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


IBS-ZINC00499889

 MMsINC code: MMs01740672
Type: Neutral
Formula: C20H19N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(ncc1)cccc2)C(C)(C)C
InChI:   InChI=1/C20H19N5O/c1-20(2,3)17-16-15(13(10-21)18(22)26-19(16)25-24-17)12-8-9-23-14-7-5-4-6-11(12)14/h4-9,15H,22H2,1-3H3,(H,24,25)/t15-/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)=126.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.406 g/mol  logS: -4.54199  SlogP: 3.47358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350569  Sterimol/B1: 2.1227  Sterimol/B2: 3.95198  Sterimol/B3: 5.32088
  Sterimol/B4: 9.71894  Sterimol/L: 12.5949 
 
 Surface and Volume Properties
  Accessible surface: 530.973  Positive charged surface: 329.705  Negative charged surface: 200.442  Volume: 325.875
  Hydrophobic surface: 301.662  Hydrophilic surface: 229.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.