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PUBCHEM-ZINC05941234

 MMsINC code: MMs03454301
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.011 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: 0.0510346  Sterimol/B1: 2.96759  Sterimol/B2: 3.89181  Sterimol/B3: 3.90745
  Sterimol/B4: 5.64376  Sterimol/L: 16.2677 
 
 Surface and Volume Properties
  Accessible surface: 521.926  Positive charged surface: 368.782  Negative charged surface: 153.144  Volume: 267.5
  Hydrophobic surface: 197.49  Hydrophilic surface: 324.436
 
 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
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Ions/Tautomers related molecules


MMs03454302
PUBCHEM-ZINC05941234