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


PUBCHEM-ZINC00420030

 MMsINC code: MMs02680498
Type: Neutral
Formula: C20H15N3O2
SMILES:   o1c(nnc1-c1cccnc1)-c1ccc(cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H15N3O2/c1-24-18-10-8-15(9-11-18)14-4-6-16(7-5-14)19-22-23-20(25-19)17-3-2-12-21-13-17/h2-13H,1H3

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)=107.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -7.25619  SlogP: 4.4742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00132738  Sterimol/B1: 2.37404  Sterimol/B2: 2.37635  Sterimol/B3: 3.95649
  Sterimol/B4: 4.44672  Sterimol/L: 21.5167 
 
 Surface and Volume Properties
  Accessible surface: 597.525  Positive charged surface: 358.365  Negative charged surface: 228.069  Volume: 316.75
  Hydrophobic surface: 506.806  Hydrophilic surface: 90.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.