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


PUBCHEM-ZINC05283382

 MMsINC code: MMs03231722
Type: Tautomer
Formula: C18H17N3O2
SMILES:   O=C(/C(=C(/O)\C)/C(n1nnc2c1cccc2)c1ccccc1)C
InChI:   InChI=1/C18H17N3O2/c1-12(22)17(13(2)23)18(14-8-4-3-5-9-14)21-16-11-7-6-10-15(16)19-20-21/h3-11,18,22H,1-2H3/b17-12+/t18-/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)=148.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.35413  SlogP: 3.5372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188974  Sterimol/B1: 2.75035  Sterimol/B2: 4.66598  Sterimol/B3: 5.04373
  Sterimol/B4: 5.67123  Sterimol/L: 12.8211 
 
 Surface and Volume Properties
  Accessible surface: 507.93  Positive charged surface: 269.623  Negative charged surface: 238.307  Volume: 293
  Hydrophobic surface: 393.855  Hydrophilic surface: 114.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs03231720
PUBCHEM-ZINC05283382