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PUBCHEM-ZINC05413154

 MMsINC code: MMs03261164
Type: Tautomer
Formula: C11H18FN3O5
SMILES:   FCCN1C(=N)CCN(C2OC(CO)C(O)C2O)C1=O
InChI:   InChI=1/C11H18FN3O5/c12-2-4-14-7(13)1-3-15(11(14)19)10-9(18)8(17)6(5-16)20-10/h6,8-10,13,16-18H,1-5H2/b13-7-/t6-,8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.279 g/mol  logS: 0.10054  SlogP: -1.50013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149787  Sterimol/B1: 2.22486  Sterimol/B2: 2.87963  Sterimol/B3: 4.51498
  Sterimol/B4: 7.16377  Sterimol/L: 12.5276 
 
 Surface and Volume Properties
  Accessible surface: 484.154  Positive charged surface: 351.151  Negative charged surface: 133.004  Volume: 247.125
  Hydrophobic surface: 244.228  Hydrophilic surface: 239.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs03261163
PUBCHEM-ZINC05413154