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


CHEMSTAR-ZINC04108804

MMsINC code: MMs01103324

Type: Neutral
Formula: C15H14N4O4
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])/C(=N/NC(=O)c1cccnc1)/C
InChI:   InChI=1/C15H14N4O4/c1-10(17-18-15(20)12-4-3-7-16-9-12)11-5-6-14(23-2)13(8-11)19(21)22/h3-9H,1-2H3,(H,18,20)/b17-10-

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)=135.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.301 g/mol  logS: -3.42678  SlogP: 2.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047292  Sterimol/B1: 2.24853  Sterimol/B2: 2.74046  Sterimol/B3: 3.95156
  Sterimol/B4: 9.77962  Sterimol/L: 15.0614 
 
 Surface and Volume Properties
  Accessible surface: 536.933  Positive charged surface: 322.673  Negative charged surface: 214.26  Volume: 280.25
  Hydrophobic surface: 377.4  Hydrophilic surface: 159.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.