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PUBCHEM-ZINC06584809

 MMsINC code: MMs03809531
Type: Neutral
Formula: C10H13F2N3O4
SMILES:   FC1(F)CC(O)C(OC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C10H13F2N3O4/c11-10(12)3-5(17)6(4-16)19-8(10)15-2-1-7(13)14-9(15)18/h1-2,5-6,8,16-17H,3-4H2,(H2,13,14,18)/t5-,6+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.227 g/mol  logS: -1.18006  SlogP: -0.1837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227716  Sterimol/B1: 3.48064  Sterimol/B2: 3.63015  Sterimol/B3: 4.56262
  Sterimol/B4: 5.73584  Sterimol/L: 11.3934 
 
 Surface and Volume Properties
  Accessible surface: 424.872  Positive charged surface: 260.087  Negative charged surface: 164.785  Volume: 215.625
  Hydrophobic surface: 148.944  Hydrophilic surface: 275.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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
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Ions/Tautomers related molecules: no related molecules available.