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


IBS-ZINC04137065

 MMsINC code: MMs01881353
Type: Neutral
Formula: C17H16N2O2
SMILES:   OC(=O)CCCc1c2c([nH]c1-c1ncccc1)cccc2
InChI:   InChI=1/C17H16N2O2/c20-16(21)10-5-7-13-12-6-1-2-8-14(12)19-17(13)15-9-3-4-11-18-15/h1-4,6,8-9,11,19H,5,7,10H2,(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)=40.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -2.89518  SlogP: 3.63717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098406  Sterimol/B1: 2.97571  Sterimol/B2: 4.01676  Sterimol/B3: 4.88368
  Sterimol/B4: 7.32642  Sterimol/L: 13.0964 
 
 Surface and Volume Properties
  Accessible surface: 526.335  Positive charged surface: 314.425  Negative charged surface: 206.916  Volume: 276.625
  Hydrophobic surface: 397.008  Hydrophilic surface: 129.327
 
 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


MMs01881354
IBS-ZINC04137065