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


ASINEX-ZINC04713291

 MMsINC code: MMs00362760
Type: Tautomer
Formula: C21H19N3O4
SMILES:   Oc1cc(ccc1O)C(=O)NN\C(=C\C(=O)Nc1cc2c(cc1)cccc2)\C
InChI:   InChI=1/C21H19N3O4/c1-13(23-24-21(28)16-7-9-18(25)19(26)12-16)10-20(27)22-17-8-6-14-4-2-3-5-15(14)11-17/h2-12,23,25-26H,1H3,(H,22,27)(H,24,28)/b13-10+

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)=133.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.95744  SlogP: 3.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226688  Sterimol/B1: 2.23166  Sterimol/B2: 2.65027  Sterimol/B3: 4.20316
  Sterimol/B4: 8.71026  Sterimol/L: 20.9954 
 
 Surface and Volume Properties
  Accessible surface: 653.833  Positive charged surface: 360.067  Negative charged surface: 283.747  Volume: 351
  Hydrophobic surface: 461.513  Hydrophilic surface: 192.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs00362759
ASINEX-ZINC04713291