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


CHEMDIV-ZINC00171541

 MMsINC code: MMs00835384
Type: Neutral
Formula: C14H12N2O3
SMILES:   OC(=O)c1ccccc1C(=O)Nc1ncccc1C
InChI:   InChI=1/C14H12N2O3/c1-9-5-4-8-15-12(9)16-13(17)10-6-2-3-7-11(10)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)

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)=67.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -2.53786  SlogP: 2.34052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684574  Sterimol/B1: 2.43497  Sterimol/B2: 2.54745  Sterimol/B3: 4.10361
  Sterimol/B4: 6.95739  Sterimol/L: 13.8345 
 
 Surface and Volume Properties
  Accessible surface: 470.929  Positive charged surface: 289.021  Negative charged surface: 181.908  Volume: 237.75
  Hydrophobic surface: 351.287  Hydrophilic surface: 119.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00835385
CHEMDIV-ZINC00171541