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PUBCHEM-ZINC03993531

 MMsINC code: MMs03086384
Type: Ionized
Formula: C18H13F3N3O3-
SMILES:   Fc1cc2c(N(C=C(C(=O)[O-])C2=O)c2cc(N)c(F)cc2F)c(C)c1NC
InChI:   InChI=1/C18H14F3N3O3/c1-7-15(23-2)12(21)3-8-16(7)24(6-9(17(8)25)18(26)27)14-5-13(22)10(19)4-11(14)20/h3-6,23H,22H2,1-2H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.314 g/mol  logS: -4.6911  SlogP: 2.00442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145881  Sterimol/B1: 2.31741  Sterimol/B2: 3.56581  Sterimol/B3: 5.30396
  Sterimol/B4: 8.95042  Sterimol/L: 12.9261 
 
 Surface and Volume Properties
  Accessible surface: 556.732  Positive charged surface: 302.397  Negative charged surface: 254.335  Volume: 312.125
  Hydrophobic surface: 352.803  Hydrophilic surface: 203.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03086383
PUBCHEM-ZINC03993531