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


NCID-ZINC01612514

 MMsINC code: MMs02262868
Type: Neutral
Formula: C17H11N3O4
SMILES:   OC(=O)C=1c2c(-n3c(ccc3)C=1C(O)=O)n(nc2)-c1ccccc1
InChI:   InChI=1/C17H11N3O4/c21-16(22)13-11-9-18-20(10-5-2-1-3-6-10)15(11)19-8-4-7-12(19)14(13)17(23)24/h1-9H,(H,21,22)(H,23,24)

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)=93.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.292 g/mol  logS: -2.7767  SlogP: 2.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397191  Sterimol/B1: 2.89452  Sterimol/B2: 3.22444  Sterimol/B3: 5.19988
  Sterimol/B4: 5.37642  Sterimol/L: 14.4396 
 
 Surface and Volume Properties
  Accessible surface: 509.42  Positive charged surface: 266.742  Negative charged surface: 242.677  Volume: 277.25
  Hydrophobic surface: 315.885  Hydrophilic surface: 193.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02262869
NCID-ZINC01612514