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


PUBCHEM-ZINC03792367

 MMsINC code: MMs03076308
Type: Ionized
Formula: C10H10F2N5O4-
SMILES:   FC1(F)C([O-])C(OC1n1c2N=C(NC(=O)c2nc1)N)CO
InChI:   InChI=1/C10H10F2N5O4/c11-10(12)5(19)3(1-18)21-8(10)17-2-14-4-6(17)15-9(13)16-7(4)20/h2-3,5,8,18H,1H2,(H3,13,15,16,20)/q-1/t3-,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)=39.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.217 g/mol  logS: -1.64306  SlogP: -0.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592522  Sterimol/B1: 2.54865  Sterimol/B2: 3.01177  Sterimol/B3: 3.25112
  Sterimol/B4: 6.83703  Sterimol/L: 13.0284 
 
 Surface and Volume Properties
  Accessible surface: 446.336  Positive charged surface: 249.881  Negative charged surface: 196.455  Volume: 226.25
  Hydrophobic surface: 133.409  Hydrophilic surface: 312.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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:  
   
Parent related molecule:


MMs03076307
PUBCHEM-ZINC03792367