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


PUBCHEM-ZINC05116182

 MMsINC code: MMs03203951
Type: Ionized
Formula: C22H13N4O4-
SMILES:   O=C1c2nc(ccc2C(=O)CC1=N)-c1nc(C(=O)[O-])c(c2c1[nH]c1c2cccc1)
C
InChI:   InChI=1/C22H14N4O4/c1-9-16-10-4-2-3-5-13(10)24-20(16)19(26-17(9)22(29)30)14-7-6-11-15(27)8-12(23)21(28)18(11)25-14/h2-7,23-24H,8H2,1H3,(H,29,30)/p-1/b23-12-

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)=115.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.37 g/mol  logS: -5.23801  SlogP: 2.23889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813746  Sterimol/B1: 2.47392  Sterimol/B2: 2.99523  Sterimol/B3: 5.02825
  Sterimol/B4: 8.18156  Sterimol/L: 14.9728 
 
 Surface and Volume Properties
  Accessible surface: 605.105  Positive charged surface: 289.683  Negative charged surface: 303.37  Volume: 348
  Hydrophobic surface: 357.073  Hydrophilic surface: 248.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs03203950
PUBCHEM-ZINC05116182