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


NCID-ZINC04517582

 MMsINC code: MMs02388892
Type: Neutral
Formula: C11H11N3O8
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(O)=O
InChI:   InChI=1/C11H11N3O8/c15-10(16)4-3-8(11(17)18)12-7-2-1-6(13(19)20)5-9(7)14(21)22/h1-2,5,8,12H,3-4H2,(H,15,16)(H,17,18)/t8-/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)=91.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.222 g/mol  logS: -2.83717  SlogP: 1.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151138  Sterimol/B1: 2.51924  Sterimol/B2: 4.54971  Sterimol/B3: 5.56286
  Sterimol/B4: 5.71853  Sterimol/L: 14.5072 
 
 Surface and Volume Properties
  Accessible surface: 496.507  Positive charged surface: 210.949  Negative charged surface: 285.558  Volume: 244.25
  Hydrophobic surface: 157.622  Hydrophilic surface: 338.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02388893
NCID-ZINC04517582