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


MAYBRIDGE-ZINC01043154

 MMsINC code: MMs02154995
Type: Neutral
Formula: C13H14N2O2
SMILES:   O(C)c1ccc(cc1)CC1=CC(=NNC1=O)C
InChI:   InChI=1/C13H14N2O2/c1-9-7-11(13(16)15-14-9)8-10-3-5-12(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,16)

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)=67.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.85251  SlogP: 1.66977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108078  Sterimol/B1: 2.25793  Sterimol/B2: 2.85021  Sterimol/B3: 4.2886
  Sterimol/B4: 6.59163  Sterimol/L: 13.7728 
 
 Surface and Volume Properties
  Accessible surface: 456.093  Positive charged surface: 303.741  Negative charged surface: 152.352  Volume: 225.625
  Hydrophobic surface: 351.314  Hydrophilic surface: 104.779
 
 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.