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


PUBCHEM-ZINC05941024

 MMsINC code: MMs03454195
Type: Neutral
Formula: C10H11F2N5O2
SMILES:   FC1(F)CC(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H11F2N5O2/c11-10(12)1-5(2-18)19-9(10)17-4-16-6-7(13)14-3-15-8(6)17/h3-5,9,18H,1-2H2,(H2,13,14,15)/t5-,9+/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)=56.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.227 g/mol  logS: -2.27287  SlogP: 0.839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633266  Sterimol/B1: 2.43796  Sterimol/B2: 2.46353  Sterimol/B3: 4.19387
  Sterimol/B4: 5.41051  Sterimol/L: 13.7642 
 
 Surface and Volume Properties
  Accessible surface: 447.34  Positive charged surface: 315.523  Negative charged surface: 131.818  Volume: 215.75
  Hydrophobic surface: 176.913  Hydrophilic surface: 270.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.