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


CHEMBRIDGE-ZINC00444124

 MMsINC code: MMs00617004
Type: Tautomer
Formula: C15H14N2O5
SMILES:   O=C1/C(=C(\O)/C)/C(N(CC=C)C1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O5/c1-3-8-16-13(12(9(2)18)14(19)15(16)20)10-4-6-11(7-5-10)17(21)22/h3-7,13,18H,1,8H2,2H3/b12-9+/t13-/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)=94.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.286 g/mol  logS: -3.38852  SlogP: 2.1607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201572  Sterimol/B1: 3.17732  Sterimol/B2: 3.32691  Sterimol/B3: 4.18196
  Sterimol/B4: 7.09054  Sterimol/L: 12.2043 
 
 Surface and Volume Properties
  Accessible surface: 478.876  Positive charged surface: 229.361  Negative charged surface: 249.515  Volume: 266.5
  Hydrophobic surface: 257.22  Hydrophilic surface: 221.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00617001
CHEMBRIDGE-ZINC00444124