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


CHEMBRIDGE-ZINC00447546

 MMsINC code: MMs00617766
Type: Neutral
Formula: C16H13N3O3
SMILES:   o1nc(nc1-c1cc([N+](=O)[O-])c(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C16H13N3O3/c1-10-3-6-12(7-4-10)15-17-16(22-18-15)13-8-5-11(2)14(9-13)19(20)21/h3-9H,1-2H3

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)=96.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -7.46219  SlogP: 3.92864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00508778  Sterimol/B1: 2.41922  Sterimol/B2: 2.51192  Sterimol/B3: 3.5413
  Sterimol/B4: 5.10296  Sterimol/L: 17.4622 
 
 Surface and Volume Properties
  Accessible surface: 533.986  Positive charged surface: 255.128  Negative charged surface: 278.858  Volume: 270
  Hydrophobic surface: 410.784  Hydrophilic surface: 123.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.