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


PUBCHEM-ZINC03143973

 MMsINC code: MMs03000976
Type: Neutral
Formula: C21H13N3O10
SMILES:   O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc(
[N+](=O)[O-])c2)cc1
InChI:   InChI=1/C21H13N3O10/c25-19(11-7-13(23(30)31)9-14(8-11)24(32)33)22-12-1-3-15(4-2-12)34-16-5-6-17(20(26)27)18(10-16)21(28)29/h1-10H,(H,22,25)(H,26,27)(H,28,29)

Download   format file 
Drug Similarity  |  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)=140.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.346 g/mol  logS: -6.65684  SlogP: 3.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571329  Sterimol/B1: 4.23847  Sterimol/B2: 4.65069  Sterimol/B3: 4.90467
  Sterimol/B4: 6.57123  Sterimol/L: 19.4408 
 
 Surface and Volume Properties
  Accessible surface: 696.496  Positive charged surface: 301.439  Negative charged surface: 395.057  Volume: 371
  Hydrophobic surface: 324.628  Hydrophilic surface: 371.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03000977
PUBCHEM-ZINC03143973