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


PUBCHEM-ZINC00436252

 MMsINC code: MMs02683428
Type: Neutral
Formula: C9H13F2N3O2
SMILES:   FCCN(CCF)C=1C(=O)NC(=O)NC=1C
InChI:   InChI=1/C9H13F2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)

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)=44.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.218 g/mol  logS: -1.33003  SlogP: 0.2983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.410577  Sterimol/B1: 2.31123  Sterimol/B2: 2.39963  Sterimol/B3: 5.39407
  Sterimol/B4: 5.7156  Sterimol/L: 10.4813 
 
 Surface and Volume Properties
  Accessible surface: 400.557  Positive charged surface: 235.138  Negative charged surface: 165.419  Volume: 199.375
  Hydrophobic surface: 176.873  Hydrophilic surface: 223.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.