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


IFLAB-ZINC00127473

 MMsINC code: MMs01974546
Type: Neutral
Formula: C18H11N3O4
SMILES:   O=C1Nc2c3c1cccc3c(NC(=O)c1ccc([N+](=O)[O-])cc1)cc2
InChI:   InChI=1/C18H11N3O4/c22-17(10-4-6-11(7-5-10)21(24)25)19-14-8-9-15-16-12(14)2-1-3-13(16)18(23)20-15/h1-9H,(H,19,22)(H,20,23)

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)=120.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.303 g/mol  logS: -6.34747  SlogP: 3.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0085935  Sterimol/B1: 2.27456  Sterimol/B2: 2.54999  Sterimol/B3: 2.82253
  Sterimol/B4: 7.42492  Sterimol/L: 18.0328 
 
 Surface and Volume Properties
  Accessible surface: 534.722  Positive charged surface: 240.664  Negative charged surface: 283.237  Volume: 285
  Hydrophobic surface: 339.96  Hydrophilic surface: 194.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.