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


PUBCHEM-ZINC02034612

 MMsINC code: MMs02860668
Type: Neutral
Formula: C9H16FN5O
SMILES:   Fc1nc(nc(n1)NCC)NCCCOC
InChI:   InChI=1/C9H16FN5O/c1-3-11-8-13-7(10)14-9(15-8)12-5-4-6-16-2/h3-6H2,1-2H3,(H2,11,12,13,14,15)

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)=-62.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -2.81494  SlogP: 0.8909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146047  Sterimol/B1: 2.11108  Sterimol/B2: 2.37522  Sterimol/B3: 2.37611
  Sterimol/B4: 5.83333  Sterimol/L: 17.9493 
 
 Surface and Volume Properties
  Accessible surface: 489.897  Positive charged surface: 383.492  Negative charged surface: 106.405  Volume: 217.125
  Hydrophobic surface: 331.259  Hydrophilic surface: 158.638
 
 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.