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


CHEMBRIDGE-ZINC00471667

 MMsINC code: MMs00627173
Type: Neutral
Formula: C15H11N3O3
SMILES:   o1nc(nc1-c1cc(ccc1)C)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11N3O3/c1-10-3-2-4-12(9-10)15-16-14(17-21-15)11-5-7-13(8-6-11)18(19)20/h2-9H,1H3

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)=90.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -7.30172  SlogP: 3.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00252663  Sterimol/B1: 2.10388  Sterimol/B2: 2.5123  Sterimol/B3: 2.81466
  Sterimol/B4: 5.7033  Sterimol/L: 17.6075 
 
 Surface and Volume Properties
  Accessible surface: 508.414  Positive charged surface: 228.725  Negative charged surface: 279.689  Volume: 252.125
  Hydrophobic surface: 378.118  Hydrophilic surface: 130.296
 
 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.