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


KEYORGANICS-ZINC01385538

 MMsINC code: MMs02096014
Type: Neutral
Formula: C18H16N4O5
SMILES:   O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(-n3nccc3)cc2)ccc1OC
InChI:   InChI=1/C18H16N4O5/c1-26-16-7-5-13(11-17(16)27-2)20-18(23)12-4-6-14(15(10-12)22(24)25)21-9-3-8-19-21/h3-11H,1-2H3,(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)=142.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.349 g/mol  logS: -4.39977  SlogP: 3.05  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195402  Sterimol/B1: 2.48718  Sterimol/B2: 3.21993  Sterimol/B3: 4.04421
  Sterimol/B4: 7.2997  Sterimol/L: 19.4689 
 
 Surface and Volume Properties
  Accessible surface: 612.682  Positive charged surface: 371.813  Negative charged surface: 240.868  Volume: 325
  Hydrophobic surface: 463.813  Hydrophilic surface: 148.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.