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


CHEMBRIDGE-ZINC01177704

 MMsINC code: MMs00681002
Type: Neutral
Formula: C17H13N3O6
SMILES:   Oc1ccc(cc1NC(=O)CN1C(=O)c2c(ccc([N+](=O)[O-])c2)C1=O)C
InChI:   InChI=1/C17H13N3O6/c1-9-2-5-14(21)13(6-9)18-15(22)8-19-16(23)11-4-3-10(20(25)26)7-12(11)17(19)24/h2-7,21H,8H2,1H3,(H,18,22)

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)=90.5902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.306 g/mol  logS: -4.83336  SlogP: 1.84352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813419  Sterimol/B1: 1.97836  Sterimol/B2: 4.36066  Sterimol/B3: 4.61447
  Sterimol/B4: 7.40405  Sterimol/L: 17.1542 
 
 Surface and Volume Properties
  Accessible surface: 577.658  Positive charged surface: 293.696  Negative charged surface: 283.962  Volume: 300.875
  Hydrophobic surface: 334.599  Hydrophilic surface: 243.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.