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


ASINEX-ZINC00676778

 MMsINC code: MMs00148191
Type: Neutral
Formula: C19H13N5O3
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1ccncc1)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H13N5O3/c20-8-12-15(10-3-5-22-6-4-10)16-17(23-24-19(16)27-18(12)21)11-1-2-13-14(7-11)26-9-25-13/h1-7,15H,9,21H2,(H,23,24)/t15-/m0/s1

Download   format file 
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)=88.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.345 g/mol  logS: -4.12689  SlogP: 2.41858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17191  Sterimol/B1: 3.08892  Sterimol/B2: 4.37926  Sterimol/B3: 5.99266
  Sterimol/B4: 6.19864  Sterimol/L: 15.152 
 
 Surface and Volume Properties
  Accessible surface: 554.798  Positive charged surface: 361.588  Negative charged surface: 193.21  Volume: 314.75
  Hydrophobic surface: 290.926  Hydrophilic surface: 263.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.