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


NCID-ZINC00596172

 MMsINC code: MMs02217470
Type: Neutral
Formula: C9H12FN3O3
SMILES:   FC1CC(OC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H12FN3O3/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6-,8+/m1/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)=23.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.211 g/mol  logS: -1.00295  SlogP: 0.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612818  Sterimol/B1: 2.79096  Sterimol/B2: 3.0602  Sterimol/B3: 3.23317
  Sterimol/B4: 5.47569  Sterimol/L: 12.7797 
 
 Surface and Volume Properties
  Accessible surface: 406.229  Positive charged surface: 272.857  Negative charged surface: 133.372  Volume: 192.75
  Hydrophobic surface: 192.952  Hydrophilic surface: 213.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.