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


AURORAFEINCHEMIE-ZINC05158467

 MMsINC code: MMs00472505
Type: Neutral
Formula: C20H17N3O3
SMILES:   o1c2c(nc(nc2NC(Cc2ccccc2)C(O)=O)C)c2c1cccc2
InChI:   InChI=1/C20H17N3O3/c1-12-21-17-14-9-5-6-10-16(14)26-18(17)19(22-12)23-15(20(24)25)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,24,25)(H,21,22,23)/t15-/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)=75.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.47377  SlogP: 3.79219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188674  Sterimol/B1: 2.09037  Sterimol/B2: 2.4902  Sterimol/B3: 6.36693
  Sterimol/B4: 9.25292  Sterimol/L: 14.6254 
 
 Surface and Volume Properties
  Accessible surface: 610.603  Positive charged surface: 354.969  Negative charged surface: 249.547  Volume: 326.125
  Hydrophobic surface: 481.269  Hydrophilic surface: 129.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00472506
AURORAFEINCHEMIE-ZINC05158467