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


AURORAFEINCHEMIE-ZINC03449531

 MMsINC code: MMs00456344
Type: Neutral
Formula: C19H20N4O4
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20N4O4/c1-11(2)17(18-20-13-6-4-5-7-14(13)21-18)22-19(24)12-8-9-16(27-3)15(10-12)23(25)26/h4-11,17H,1-3H3,(H,20,21)(H,22,24)/t17-/m0/s1

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)=99.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -5.12179  SlogP: 3.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628839  Sterimol/B1: 2.23506  Sterimol/B2: 3.66249  Sterimol/B3: 4.25576
  Sterimol/B4: 8.81463  Sterimol/L: 17.801 
 
 Surface and Volume Properties
  Accessible surface: 615.444  Positive charged surface: 356.306  Negative charged surface: 259.138  Volume: 337.375
  Hydrophobic surface: 446.469  Hydrophilic surface: 168.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.