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


IBS-ZINC00381449

MMsINC code: MMs01735476

Type: Tautomer
Formula: C16H15N3O2
SMILES:   Oc1c(cccc1\C=N/NC(=O)c1ncccc1)CC=C
InChI:   InChI=1/C16H15N3O2/c1-2-6-12-7-5-8-13(15(12)20)11-18-19-16(21)14-9-3-4-10-17-14/h2-5,7-11,20H,1,6H2,(H,19,21)/b18-11-

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)=120.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -3.22914  SlogP: 2.27957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314013  Sterimol/B1: 2.48835  Sterimol/B2: 3.23722  Sterimol/B3: 3.70556
  Sterimol/B4: 5.91758  Sterimol/L: 17.0584 
 
 Surface and Volume Properties
  Accessible surface: 529.267  Positive charged surface: 329.341  Negative charged surface: 199.927  Volume: 273.5
  Hydrophobic surface: 353.734  Hydrophilic surface: 175.533
 
 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:  
   
Parent related molecule:


MMs01735475
IBS-ZINC00381449