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


PUBCHEM-ZINC06459145

 MMsINC code: MMs03746917
Type: Neutral
Formula: C24H18N4O4
SMILES:   o1c(ccc1\C=N\c1n2c(nc1-c1occc1)C=CC=C2)-c1cc(C)c([N+](=O)[O-
])cc1C
InChI:   InChI=1/C24H18N4O4/c1-15-13-19(28(29)30)16(2)12-18(15)20-9-8-17(32-20)14-25-24-23(21-6-5-11-31-21)26-22-7-3-4-10-27(22)24/h3-14H,1-2H3/b25-14+

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)=139.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.432 g/mol  logS: -8.38572  SlogP: 6.17624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795062  Sterimol/B1: 4.40707  Sterimol/B2: 4.81736  Sterimol/B3: 4.99913
  Sterimol/B4: 8.61369  Sterimol/L: 18.8434 
 
 Surface and Volume Properties
  Accessible surface: 707.77  Positive charged surface: 357.168  Negative charged surface: 350.603  Volume: 393.25
  Hydrophobic surface: 593.549  Hydrophilic surface: 114.221
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.