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


PUBCHEM-ZINC04130355

 MMsINC code: MMs03093437
Type: Neutral
Formula: C18H15N3O3
SMILES:   O(C)c1ccccc1NC(=O)c1nn(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C18H15N3O3/c1-24-16-10-6-5-9-14(16)19-17(22)15-11-12-21(20-15)18(23)13-7-3-2-4-8-13/h2-12H,1H3,(H,19,22)

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)=129.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.336 g/mol  logS: -4.04343  SlogP: 2.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025966  Sterimol/B1: 2.23543  Sterimol/B2: 2.35734  Sterimol/B3: 3.92816
  Sterimol/B4: 8.88618  Sterimol/L: 15.8335 
 
 Surface and Volume Properties
  Accessible surface: 567.715  Positive charged surface: 323.553  Negative charged surface: 244.162  Volume: 299
  Hydrophobic surface: 451.596  Hydrophilic surface: 116.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.