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


NCID-ZINC04552408

 MMsINC code: MMs02391173
Type: Neutral
Formula: C15H12N2O3
SMILES:   O(C)c1cc(N)c2c(c1N)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3

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)=104.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.272 g/mol  logS: -3.37714  SlogP: 1.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607317  Sterimol/B1: 2.37461  Sterimol/B2: 2.37538  Sterimol/B3: 4.30966
  Sterimol/B4: 5.14594  Sterimol/L: 14.6194 
 
 Surface and Volume Properties
  Accessible surface: 452.847  Positive charged surface: 312.884  Negative charged surface: 139.963  Volume: 240.75
  Hydrophobic surface: 296.04  Hydrophilic surface: 156.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.