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


ASINEX-ZINC04256985

 MMsINC code: MMs00321989
Type: Neutral
Formula: C11H11N5O
SMILES:   o1cccc1CNc1nccc2n(nnc12)C
InChI:   InChI=1/C11H11N5O/c1-16-9-4-5-12-11(10(9)14-15-16)13-7-8-3-2-6-17-8/h2-6H,7H2,1H3,(H,12,13)

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)=43.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.243 g/mol  logS: -1.41972  SlogP: 2.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377771  Sterimol/B1: 3.04444  Sterimol/B2: 3.06849  Sterimol/B3: 3.4304
  Sterimol/B4: 5.89125  Sterimol/L: 14.493 
 
 Surface and Volume Properties
  Accessible surface: 450.79  Positive charged surface: 280.77  Negative charged surface: 170.02  Volume: 213.625
  Hydrophobic surface: 342.657  Hydrophilic surface: 108.133
 
 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.