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


PUBCHEM-ZINC02011126

 MMsINC code: MMs02849254
Type: Neutral
Formula: C9H7FN4O
SMILES:   Fc1nc(nc(Oc2ccccc2)n1)N
InChI:   InChI=1/C9H7FN4O/c10-7-12-8(11)14-9(13-7)15-6-4-2-1-3-5-6/h1-5H,(H2,11,12,13,14)

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)=-26.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.18 g/mol  logS: -4.05399  SlogP: 1.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845648  Sterimol/B1: 3.22583  Sterimol/B2: 3.43371  Sterimol/B3: 3.46214
  Sterimol/B4: 4.07543  Sterimol/L: 12.9436 
 
 Surface and Volume Properties
  Accessible surface: 395.588  Positive charged surface: 219.944  Negative charged surface: 175.644  Volume: 174.625
  Hydrophobic surface: 243.974  Hydrophilic surface: 151.614
 
 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.