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


PUBCHEM-ZINC05358265

 MMsINC code: MMs03247717
Type: Neutral
Formula: C15H15N3O2
SMILES:   O(C)c1cc(OC)ccc1Cn1nnc2c1cccc2
InChI:   InChI=1/C15H15N3O2/c1-19-12-8-7-11(15(9-12)20-2)10-18-14-6-4-3-5-13(14)16-17-18/h3-9H,10H2,1-2H3

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)=74.6998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -2.91933  SlogP: 2.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112428  Sterimol/B1: 1.969  Sterimol/B2: 2.79966  Sterimol/B3: 4.63063
  Sterimol/B4: 8.54725  Sterimol/L: 13.5849 
 
 Surface and Volume Properties
  Accessible surface: 499.426  Positive charged surface: 332.844  Negative charged surface: 166.582  Volume: 260
  Hydrophobic surface: 422.641  Hydrophilic surface: 76.785
 
 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.