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


ASINEX-ZINC01054114

 MMsINC code: MMs00228192
Type: Neutral
Formula: C12H13N3O2
SMILES:   o1nc(C)c(C(=O)NCc2ncccc2)c1C
InChI:   InChI=1/C12H13N3O2/c1-8-11(9(2)17-15-8)12(16)14-7-10-5-3-4-6-13-10/h3-6H,7H2,1-2H3,(H,14,16)

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)=47.0551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -1.46682  SlogP: 1.88284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985752  Sterimol/B1: 2.0693  Sterimol/B2: 2.85403  Sterimol/B3: 4.27207
  Sterimol/B4: 7.22039  Sterimol/L: 13.1187 
 
 Surface and Volume Properties
  Accessible surface: 468.834  Positive charged surface: 278.134  Negative charged surface: 190.7  Volume: 222.125
  Hydrophobic surface: 387.802  Hydrophilic surface: 81.032
 
 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.