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


IBS-ZINC03892262

 MMsINC code: MMs01872147
Type: Neutral
Formula: C17H16N2O2
SMILES:   OC(=O)CCCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C17H16N2O2/c20-16(21)10-5-11-18-17-12-6-1-3-8-14(12)19-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21)

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)=102.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -3.69609  SlogP: 3.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515076  Sterimol/B1: 2.42558  Sterimol/B2: 2.73768  Sterimol/B3: 3.22119
  Sterimol/B4: 9.64091  Sterimol/L: 14.5666 
 
 Surface and Volume Properties
  Accessible surface: 514.545  Positive charged surface: 307.84  Negative charged surface: 199.555  Volume: 271.75
  Hydrophobic surface: 370.133  Hydrophilic surface: 144.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01872148
IBS-ZINC03892262