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


NCID-ZINC01757491

 MMsINC code: MMs02365450
Type: Neutral
Formula: C15H11N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)Cc1nncc2c1cccc2
InChI:   InChI=1/C15H11N3O2/c19-18(20)13-6-3-4-11(8-13)9-15-14-7-2-1-5-12(14)10-16-17-15/h1-8,10H,9H2

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)=92.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -4.74352  SlogP: 3.12877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131468  Sterimol/B1: 2.85756  Sterimol/B2: 3.39052  Sterimol/B3: 4.02327
  Sterimol/B4: 6.3497  Sterimol/L: 12.0966 
 
 Surface and Volume Properties
  Accessible surface: 456.966  Positive charged surface: 218.306  Negative charged surface: 229.28  Volume: 241
  Hydrophobic surface: 343.87  Hydrophilic surface: 113.096
 
 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.