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


PUBCHEM-ZINC05416680

 MMsINC code: MMs03262280
Type: Neutral
Formula: C16H17N3O2
SMILES:   O(C(n1nnc2c1cccc2)C(O)c1ccc(cc1)C)C
InChI:   InChI=1/C16H17N3O2/c1-11-7-9-12(10-8-11)15(20)16(21-2)19-14-6-4-3-5-13(14)17-18-19/h3-10,15-16,20H,1-2H3/t15-,16-/m1/s1

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)=99.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.11332  SlogP: 2.80932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722271  Sterimol/B1: 3.36839  Sterimol/B2: 3.69185  Sterimol/B3: 3.94312
  Sterimol/B4: 4.98262  Sterimol/L: 15.8815 
 
 Surface and Volume Properties
  Accessible surface: 508.692  Positive charged surface: 289.716  Negative charged surface: 218.975  Volume: 274.875
  Hydrophobic surface: 414.164  Hydrophilic surface: 94.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.