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


ASINEX-ZINC00806381

 MMsINC code: MMs00172783
Type: Neutral
Formula: C20H17N5O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C20H17N5O2/c1-2-26-14-5-3-13(4-6-14)18-17-16(12-7-9-23-10-8-12)15(11-21)19(22)27-20(17)25-24-18/h3-10,16H,2,22H2,1H3,(H,24,25)/t16-/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)=93.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.389 g/mol  logS: -4.54938  SlogP: 3.08858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151324  Sterimol/B1: 3.77644  Sterimol/B2: 4.28394  Sterimol/B3: 5.72306
  Sterimol/B4: 5.80278  Sterimol/L: 16.1783 
 
 Surface and Volume Properties
  Accessible surface: 589.416  Positive charged surface: 385.642  Negative charged surface: 203.773  Volume: 334.375
  Hydrophobic surface: 361.013  Hydrophilic surface: 228.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.