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


ASINEX-ZINC00273777

 MMsINC code: MMs00105354
Type: Neutral
Formula: C17H17N3O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1c(n(nc1C)C)C
InChI:   InChI=1/C17H17N3O/c1-11-17(12(2)20(3)19-11)18-10-15-14-7-5-4-6-13(14)8-9-16(15)21/h4-10,21H,1-3H3/b18-10+

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)=82.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.78238  SlogP: 4.00554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155445  Sterimol/B1: 2.36507  Sterimol/B2: 3.46325  Sterimol/B3: 6.17222
  Sterimol/B4: 6.83061  Sterimol/L: 15.2476 
 
 Surface and Volume Properties
  Accessible surface: 530.619  Positive charged surface: 338.285  Negative charged surface: 181.519  Volume: 282
  Hydrophobic surface: 467.497  Hydrophilic surface: 63.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.