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


ASINEX-ZINC00411478

MMsINC code: MMs00129053

Type: Neutral
Formula: C19H15N3O2
SMILES:   O=C(Nc1ccccc1NC(=O)c1cccnc1)c1ccccc1
InChI:   InChI=1/C19H15N3O2/c23-18(14-7-2-1-3-8-14)21-16-10-4-5-11-17(16)22-19(24)15-9-6-12-20-13-15/h1-13H,(H,21,23)(H,22,24)

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)=114.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.348 g/mol  logS: -4.06672  SlogP: 3.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178327  Sterimol/B1: 2.46877  Sterimol/B2: 2.88919  Sterimol/B3: 2.95928
  Sterimol/B4: 9.48167  Sterimol/L: 16.0324 
 
 Surface and Volume Properties
  Accessible surface: 559.401  Positive charged surface: 322.273  Negative charged surface: 237.128  Volume: 303.125
  Hydrophobic surface: 481.134  Hydrophilic surface: 78.267
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.