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


FDA-ZINC01699278

 MMsINC code: MMs01725673
Type: Tautomer
Formula: C13H16N2O2
SMILES:   OC=1N(NC(=O)C=1CCCC)c1ccccc1
InChI:   InChI=1/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,17H,2-3,9H2,1H3,(H,14,16)

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)=44.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -3.30715  SlogP: 2.4976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814098  Sterimol/B1: 2.32086  Sterimol/B2: 3.35343  Sterimol/B3: 4.64042
  Sterimol/B4: 4.67311  Sterimol/L: 15.4761 
 
 Surface and Volume Properties
  Accessible surface: 470.162  Positive charged surface: 295.236  Negative charged surface: 174.925  Volume: 229.75
  Hydrophobic surface: 345.932  Hydrophilic surface: 124.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs01725672
FDA-ZINC01699278