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


MAYBRIDGE-ZINC04299925

 MMsINC code: MMs02163634
Type: Neutral
Formula: C19H15N5O5
SMILES:   O(c1ncccc1C(=O)NNC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccccc1
InChI:   InChI=1/C19H15N5O5/c20-16-9-8-12(24(27)28)11-15(16)18(26)23-22-17(25)14-7-4-10-21-19(14)29-13-5-2-1-3-6-13/h1-11H,20H2,(H,22,25)(H,23,26)

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)=135.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.359 g/mol  logS: -4.93034  SlogP: 2.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216536  Sterimol/B1: 3.48081  Sterimol/B2: 3.63539  Sterimol/B3: 3.83382
  Sterimol/B4: 8.27713  Sterimol/L: 18.5247 
 
 Surface and Volume Properties
  Accessible surface: 649.026  Positive charged surface: 347.024  Negative charged surface: 302.002  Volume: 342
  Hydrophobic surface: 422.917  Hydrophilic surface: 226.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.