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


NANOSIN-ZINC00027616

 MMsINC code: MMs02189751
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(CC(=O)n1nc(cc1C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H16N2O2/c1-12-10-13(2)19(18-12)17(20)11-21-16-9-5-7-14-6-3-4-8-15(14)16/h3-10H,11H2,1-2H3

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)=88.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.45162  SlogP: 3.37234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00759174  Sterimol/B1: 2.51276  Sterimol/B2: 2.52371  Sterimol/B3: 3.01168
  Sterimol/B4: 6.80368  Sterimol/L: 16.1605 
 
 Surface and Volume Properties
  Accessible surface: 543.294  Positive charged surface: 309.438  Negative charged surface: 222.785  Volume: 278.5
  Hydrophobic surface: 494.799  Hydrophilic surface: 48.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.