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PUBCHEM-ZINC06524273

 MMsINC code: MMs03782364
Type: Ionized
Formula: C9H9F3N3O4-
SMILES:   FC1(F)C([O-])C(OC1N1C=C(F)C(=NC1=O)N)CO
InChI:   InChI=1/C9H9F3N3O4/c10-3-1-15(8(18)14-6(3)13)7-9(11,12)5(17)4(2-16)19-7/h1,4-5,7,16H,2H2,(H2,13,14,18)/q-1/t4-,5-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.182 g/mol  logS: -1.43905  SlogP: 0.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092926  Sterimol/B1: 3.30963  Sterimol/B2: 3.39001  Sterimol/B3: 3.74478
  Sterimol/B4: 5.11961  Sterimol/L: 12.7849 
 
 Surface and Volume Properties
  Accessible surface: 417.941  Positive charged surface: 208.581  Negative charged surface: 209.36  Volume: 201.875
  Hydrophobic surface: 152.446  Hydrophilic surface: 265.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03782363
PUBCHEM-ZINC06524273