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


CHEMBLOCK-ZINC04171050

 MMsINC code: MMs00544638
Type: Neutral
Formula: C21H19N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cccnc1)-c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C21H19N5O3/c1-3-28-15-7-6-12(9-16(15)27-2)19-18-17(13-5-4-8-24-11-13)14(10-22)20(23)29-21(18)26-25-19/h4-9,11,17H,3,23H2,1-2H3,(H,25,26)/t17-/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)=110.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.59976  SlogP: 3.09718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178344  Sterimol/B1: 2.73643  Sterimol/B2: 3.39964  Sterimol/B3: 6.7962
  Sterimol/B4: 7.48287  Sterimol/L: 16.1186 
 
 Surface and Volume Properties
  Accessible surface: 631.963  Positive charged surface: 432.278  Negative charged surface: 199.685  Volume: 357.875
  Hydrophobic surface: 396.716  Hydrophilic surface: 235.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.