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


FDA-ZINC03830851

 MMsINC code: MMs01726766
Type: Ionized
Formula: C10H11FN5O7P-2
SMILES:   P(OCC1OC(n2c3nc(F)nc(N)c3nc2)C(O)C1O)(=O)([O-])[O-]
InChI:   InChI=1/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/p-2/t3-,5+,6-,9+/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)=7.32557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.198 g/mol  logS: -1.79002  SlogP: -3.9626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039918  Sterimol/B1: 2.31447  Sterimol/B2: 2.83482  Sterimol/B3: 3.50005
  Sterimol/B4: 6.66998  Sterimol/L: 16.3668 
 
 Surface and Volume Properties
  Accessible surface: 504.017  Positive charged surface: 271.755  Negative charged surface: 232.262  Volume: 258.125
  Hydrophobic surface: 189.354  Hydrophilic surface: 314.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01726765
FDA-ZINC03830851