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


ASINEX-ZINC00849040

 MMsINC code: MMs00191457
Type: Neutral
Formula: C21H17N3O4
SMILES:   o1c2cccnc2nc1-c1cc(NC(=O)c2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C21H17N3O4/c1-26-16-9-8-13(12-18(16)27-2)20(25)23-15-6-3-5-14(11-15)21-24-19-17(28-21)7-4-10-22-19/h3-12H,1-2H3,(H,23,25)

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)=120.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -7.22278  SlogP: 4.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272436  Sterimol/B1: 2.45743  Sterimol/B2: 4.75795  Sterimol/B3: 6.09398
  Sterimol/B4: 6.21086  Sterimol/L: 19.9061 
 
 Surface and Volume Properties
  Accessible surface: 653.385  Positive charged surface: 443.105  Negative charged surface: 210.28  Volume: 345.125
  Hydrophobic surface: 535.736  Hydrophilic surface: 117.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.