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


NCID-ZINC05722302

 MMsINC code: MMs02489218
Type: Neutral
Formula: C9H11F2N3O3
SMILES:   FC1CC(OC1N1C=C(F)C(=NC1=O)N)CO
InChI:   InChI=1/C9H11F2N3O3/c10-5-1-4(3-15)17-8(5)14-2-6(11)7(12)13-9(14)16/h2,4-5,8,15H,1,3H2,(H2,12,13,16)/t4-,5+,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)=46.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.201 g/mol  logS: -1.39219  SlogP: 0.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110961  Sterimol/B1: 2.18008  Sterimol/B2: 3.1365  Sterimol/B3: 4.38999
  Sterimol/B4: 4.82038  Sterimol/L: 12.6792 
 
 Surface and Volume Properties
  Accessible surface: 407.759  Positive charged surface: 264.795  Negative charged surface: 142.964  Volume: 195.125
  Hydrophobic surface: 206.136  Hydrophilic surface: 201.623
 
 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.