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


PUBCHEM-ZINC06133211

 MMsINC code: MMs03553517
Type: Ionized
Formula: C24H19N4O3-
SMILES:   O=C(N\N=C\c1ccc(cc1)C(=O)[O-])C=1NNC(C=1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H20N4O3/c29-22(27-25-16-17-11-13-18(14-12-17)23(30)31)21-15-24(28-26-21,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,26,28H,(H,27,29)(H,30,31)/p-1/b25-16+

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)=142.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.441 g/mol  logS: -5.53877  SlogP: 1.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589639  Sterimol/B1: 2.36466  Sterimol/B2: 3.41433  Sterimol/B3: 3.96387
  Sterimol/B4: 9.60705  Sterimol/L: 20.2456 
 
 Surface and Volume Properties
  Accessible surface: 713.623  Positive charged surface: 381.889  Negative charged surface: 331.734  Volume: 393.125
  Hydrophobic surface: 495.155  Hydrophilic surface: 218.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03553516
PUBCHEM-ZINC06133211