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


NCID-ZINC01705494

 MMsINC code: MMs02334009
Type: Neutral
Formula: C19H14N2O3
SMILES:   OC(=O)c1ccc(cc1)\C=N/NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H14N2O3/c22-18(17-7-3-5-14-4-1-2-6-16(14)17)21-20-12-13-8-10-15(11-9-13)19(23)24/h1-12H,(H,21,22)(H,23,24)/b20-12-

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)=135.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.332 g/mol  logS: -5.38543  SlogP: 3.3019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207123  Sterimol/B1: 2.57225  Sterimol/B2: 3.14772  Sterimol/B3: 4.58779
  Sterimol/B4: 5.33572  Sterimol/L: 16.9723 
 
 Surface and Volume Properties
  Accessible surface: 554.955  Positive charged surface: 290.136  Negative charged surface: 252.316  Volume: 296.75
  Hydrophobic surface: 385.337  Hydrophilic surface: 169.618
 
 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


MMs02334010
NCID-ZINC01705494