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


PUBCHEM-ZINC05542881

 MMsINC code: MMs03302579
Type: Neutral
Formula: C9H12FN3O6
SMILES:   FC1C(O)C(OC(N2N=CC(=O)NC2=O)C1O)CO
InChI:   InChI=1/C9H12FN3O6/c10-5-6(16)3(2-14)19-8(7(5)17)13-9(18)12-4(15)1-11-13/h1,3,5-8,14,16-17H,2H2,(H,12,15,18)/t3-,5+,6+,7+,8-/m0/s1

Download   format file 
Drug Similarity  |  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)=82.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.208 g/mol  logS: -0.16201  SlogP: -2.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177059  Sterimol/B1: 2.41136  Sterimol/B2: 4.01511  Sterimol/B3: 5.13683
  Sterimol/B4: 5.46028  Sterimol/L: 12.4282 
 
 Surface and Volume Properties
  Accessible surface: 433.917  Positive charged surface: 300.642  Negative charged surface: 133.275  Volume: 213.125
  Hydrophobic surface: 135.078  Hydrophilic surface: 298.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.