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


PUBCHEM-ZINC05974948

MMsINC code: MMs03470636

Type: Neutral
Formula: C18H13N3O2
SMILES:   Oc1c2c(ccc1C(=O)Nc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C18H13N3O2/c22-16-12-6-2-1-5-11(12)9-10-13(16)17(23)21-18-19-14-7-3-4-8-15(14)20-18/h1-10,22H,(H2,19,20,21,23)

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)=66.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.321 g/mol  logS: -5.89224  SlogP: 3.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000927471  Sterimol/B1: 2.13622  Sterimol/B2: 2.15452  Sterimol/B3: 4.18924
  Sterimol/B4: 4.24285  Sterimol/L: 18.2651 
 
 Surface and Volume Properties
  Accessible surface: 533.368  Positive charged surface: 290.157  Negative charged surface: 232.139  Volume: 279.75
  Hydrophobic surface: 408.154  Hydrophilic surface: 125.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.