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


MAYBRIDGE-ZINC04390362

 MMsINC code: MMs02174033
Type: Neutral
Formula: C13H14N4O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\c2[nH]c(cc2C)C)cc1
InChI:   InChI=1/C13H14N4O2/c1-9-7-10(2)15-13(9)8-14-16-11-3-5-12(6-4-11)17(18)19/h3-8,15-16H,1-2H3/b14-8+

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)=84.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -2.86714  SlogP: 2.98574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600047  Sterimol/B1: 2.39865  Sterimol/B2: 2.51217  Sterimol/B3: 2.52324
  Sterimol/B4: 6.04799  Sterimol/L: 16.9871 
 
 Surface and Volume Properties
  Accessible surface: 497.544  Positive charged surface: 265.873  Negative charged surface: 231.671  Volume: 245.75
  Hydrophobic surface: 334.952  Hydrophilic surface: 162.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.