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


AURORAFEINCHEMIE-ZINC06666068

 MMsINC code: MMs00478390
Type: Neutral
Formula: C21H19N3O3
SMILES:   OC=1C(=NNC(=O)C=1/C(=N\OCC=C)/Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N3O3/c1-2-13-27-24-17(14-15-9-5-3-6-10-15)18-20(25)19(22-23-21(18)26)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H2,23,25,26)/b24-17-

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)=132.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.29188  SlogP: 3.13387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170549  Sterimol/B1: 2.44137  Sterimol/B2: 4.18406  Sterimol/B3: 5.42467
  Sterimol/B4: 9.38352  Sterimol/L: 16.6456 
 
 Surface and Volume Properties
  Accessible surface: 651.79  Positive charged surface: 381.869  Negative charged surface: 269.921  Volume: 344.75
  Hydrophobic surface: 480.193  Hydrophilic surface: 171.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.