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


PUBCHEM-ZINC05941238

 MMsINC code: MMs03454304
Type: Neutral
Formula: C12H15FN6O4
SMILES:   FCCNC(=O)C1OC(n2c3ncnc(N)c3nc2)C(O)C1O
InChI:   InChI=1/C12H15FN6O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/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)=85.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.288 g/mol  logS: -1.66148  SlogP: -1.7911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365757  Sterimol/B1: 2.52878  Sterimol/B2: 3.25681  Sterimol/B3: 3.41181
  Sterimol/B4: 5.40721  Sterimol/L: 17.2307 
 
 Surface and Volume Properties
  Accessible surface: 532.549  Positive charged surface: 387.176  Negative charged surface: 145.372  Volume: 267.25
  Hydrophobic surface: 214.927  Hydrophilic surface: 317.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03454305
PUBCHEM-ZINC05941238