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


AURORAFEINCHEMIE-ZINC02146330

 MMsINC code: MMs00451533
Type: Neutral
Formula: C19H19N3O4
SMILES:   O(C)c1ccccc1NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C19H19N3O4/c1-26-17-9-5-4-8-15(17)21-19(25)22-16(18(23)24)10-12-11-20-14-7-3-2-6-13(12)14/h2-9,11,16,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/t16-/m0/s1

Download   format file 
Drug Similarity  |  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)=73.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -3.59368  SlogP: 2.99387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114758  Sterimol/B1: 3.01804  Sterimol/B2: 3.7268  Sterimol/B3: 4.61365
  Sterimol/B4: 9.16299  Sterimol/L: 13.8207 
 
 Surface and Volume Properties
  Accessible surface: 591.123  Positive charged surface: 377.531  Negative charged surface: 210.575  Volume: 329
  Hydrophobic surface: 423.508  Hydrophilic surface: 167.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00451534
AURORAFEINCHEMIE-ZINC02146330