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


PUBCHEM-ZINC05379937

 MMsINC code: MMs03252309
Type: Neutral
Formula: C14H13N3O
SMILES:   Oc1ccc(cc1Cn1nnc2c1cccc2)C
InChI:   InChI=1/C14H13N3O/c1-10-6-7-14(18)11(8-10)9-17-13-5-3-2-4-12(13)15-16-17/h2-8,18H,9H2,1H3

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)=62.2827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.93054  SlogP: 2.76002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109458  Sterimol/B1: 2.54208  Sterimol/B2: 3.59941  Sterimol/B3: 4.3742
  Sterimol/B4: 5.17232  Sterimol/L: 13.7828 
 
 Surface and Volume Properties
  Accessible surface: 450.203  Positive charged surface: 248.982  Negative charged surface: 201.221  Volume: 232.125
  Hydrophobic surface: 354.261  Hydrophilic surface: 95.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.