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SPECS-ZINC04457438

MMsINC code: MMs03938696

Type: Neutral
Formula: C13H8F3N3O4
SMILES:   FC(F)(F)c1cc(Nc2ncc([N+](=O)[O-])cc2C(O)=O)ccc1
InChI:   InChI=1/C13H8F3N3O4/c14-13(15,16)7-2-1-3-8(4-7)18-11-10(12(20)21)5-9(6-17-11)19(22)23/h1-6H,(H,17,18)(H,20,21)

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Potential Energy
Epot(MMFF94)=93.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.218 g/mol  logS: -3.8745  SlogP: 3.7619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187291  Sterimol/B1: 2.14046  Sterimol/B2: 2.84314  Sterimol/B3: 3.68651
  Sterimol/B4: 7.40748  Sterimol/L: 15.129 
 
 Surface and Volume Properties
  Accessible surface: 490.681  Positive charged surface: 198.881  Negative charged surface: 291.8  Volume: 244.625
  Hydrophobic surface: 200.909  Hydrophilic surface: 289.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03938697
SPECS-ZINC04457438