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


ASINEX-ZINC04453648

 MMsINC code: MMs00337734
Type: Neutral
Formula: C20H17N3O4
SMILES:   O(C(C(O)=O)C)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H17N3O4/c1-12(20(24)25)27-18-13(6-5-9-17(18)26-2)10-14(11-21)19-22-15-7-3-4-8-16(15)23-19/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/b14-10-/t12-/m1/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)=123.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.69445  SlogP: 3.48758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19216  Sterimol/B1: 3.53808  Sterimol/B2: 3.99308  Sterimol/B3: 4.85049
  Sterimol/B4: 7.75808  Sterimol/L: 14.4483 
 
 Surface and Volume Properties
  Accessible surface: 596.439  Positive charged surface: 365.669  Negative charged surface: 230.77  Volume: 335
  Hydrophobic surface: 391.835  Hydrophilic surface: 204.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00337735
ASINEX-ZINC04453648