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


PUBCHEM-ZINC06524279

 MMsINC code: MMs03782371
Type: Neutral
Formula: C9H12FN3O4
SMILES:   FC1=CN(C2COC(OC2)CO)C(=O)N=C1N
InChI:   InChI=1/C9H12FN3O4/c10-6-1-13(9(15)12-8(6)11)5-3-16-7(2-14)17-4-5/h1,5,7,14H,2-4H2,(H2,11,12,15)/t5-,7+

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)=56.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.21 g/mol  logS: -1.00937  SlogP: -0.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115422  Sterimol/B1: 3.60599  Sterimol/B2: 3.63983  Sterimol/B3: 4.4037
  Sterimol/B4: 4.96256  Sterimol/L: 11.4192 
 
 Surface and Volume Properties
  Accessible surface: 402.575  Positive charged surface: 298.659  Negative charged surface: 103.916  Volume: 197.75
  Hydrophobic surface: 217.333  Hydrophilic surface: 185.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.