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


ASINEX-ZINC02330542

 MMsINC code: MMs00269199
Type: Neutral
Formula: C10H15FN4O2
SMILES:   Fc1cnc(nc1NCCO)N1CCOCC1
InChI:   InChI=1/C10H15FN4O2/c11-8-7-13-10(14-9(8)12-1-4-16)15-2-5-17-6-3-15/h7,16H,1-6H2,(H,12,13,14)

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)=78.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.254 g/mol  logS: -1.30853  SlogP: -0.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487835  Sterimol/B1: 2.54251  Sterimol/B2: 2.90536  Sterimol/B3: 3.34817
  Sterimol/B4: 7.21642  Sterimol/L: 14.1028 
 
 Surface and Volume Properties
  Accessible surface: 454.71  Positive charged surface: 382.695  Negative charged surface: 72.0148  Volume: 217.125
  Hydrophobic surface: 337.135  Hydrophilic surface: 117.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.