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NCID-ZINC05202202

 MMsINC code: MMs02447885
Type: Tautomer
Formula: C11H12FN3O5
SMILES:   FC1=CN2C3OC(CO)C(OC(=O)C)C3OC2=NC1=N
InChI:   InChI=1/C11H12FN3O5/c1-4(17)18-7-6(3-16)19-10-8(7)20-11-14-9(13)5(12)2-15(10)11/h2,6-8,10,13,16H,3H2,1H3/b13-9+/t6-,7+,8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.231 g/mol  logS: -1.76147  SlogP: -0.39723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579473  Sterimol/B1: 2.32481  Sterimol/B2: 2.71071  Sterimol/B3: 3.8277
  Sterimol/B4: 6.26611  Sterimol/L: 14.4379 
 
 Surface and Volume Properties
  Accessible surface: 468.986  Positive charged surface: 275.051  Negative charged surface: 193.935  Volume: 229.5
  Hydrophobic surface: 251.219  Hydrophilic surface: 217.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02447884
NCID-ZINC05202202