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


PUBCHEM-ZINC06562487

 MMsINC code: MMs03796452
Type: Neutral
Formula: C13H13N5O4
SMILES:   O=C1NNC(=C)C1CC(=O)N\N=C/c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H13N5O4/c1-8-10(13(20)17-15-8)6-12(19)16-14-7-9-4-2-3-5-11(9)18(21)22/h2-5,7,10,15H,1,6H2,(H,16,19)(H,17,20)/b14-7-/t10-/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)=131.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.278 g/mol  logS: -2.77936  SlogP: 0.1993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.048003  Sterimol/B1: 2.53459  Sterimol/B2: 2.58727  Sterimol/B3: 3.51011
  Sterimol/B4: 6.39071  Sterimol/L: 15.1129 
 
 Surface and Volume Properties
  Accessible surface: 511.08  Positive charged surface: 266.215  Negative charged surface: 244.865  Volume: 259.25
  Hydrophobic surface: 229.3  Hydrophilic surface: 281.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.