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


PUBCHEM-ZINC05487653

 MMsINC code: MMs03283600
Type: Neutral
Formula: C19H14N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C(n1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C19H14N4O2/c24-23(25)16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)22-18-9-5-4-8-17(18)20-21-22/h1-13,19H/t19-/m0/s1

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)=116.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.347 g/mol  logS: -5.3767  SlogP: 4.0727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246857  Sterimol/B1: 2.52198  Sterimol/B2: 3.89252  Sterimol/B3: 4.11358
  Sterimol/B4: 9.65217  Sterimol/L: 14.3946 
 
 Surface and Volume Properties
  Accessible surface: 558.16  Positive charged surface: 243.18  Negative charged surface: 314.98  Volume: 305.375
  Hydrophobic surface: 434.295  Hydrophilic surface: 123.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.