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


PUBCHEM-ZINC05757257

 MMsINC code: MMs03372499
Type: Neutral
Formula: C20H15N4O3+
SMILES:   Oc1ccc([N+](=O)[O-])cc1C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C20H14N4O3/c25-18-10-9-12(24(26)27)11-14(18)20-21-15-6-2-1-5-13(15)19-22-16-7-3-4-8-17(16)23(19)20/h1-11,20H,(H2,21,22,25)/p+1/t20-/m1/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)=90.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.365 g/mol  logS: -6.38207  SlogP: 3.8041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181853  Sterimol/B1: 2.19931  Sterimol/B2: 3.53886  Sterimol/B3: 4.59498
  Sterimol/B4: 9.0271  Sterimol/L: 13.6005 
 
 Surface and Volume Properties
  Accessible surface: 542.758  Positive charged surface: 298.3  Negative charged surface: 244.457  Volume: 320.625
  Hydrophobic surface: 376.433  Hydrophilic surface: 166.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.