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ASINEX-ZINC03878094

 MMsINC code: MMs00291247
Type: Neutral
Formula: C12H12F3N3O6
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC(C(C)C)C(O)=O)c([N+](=O)[O-])c
1
InChI:   InChI=1/C12H12F3N3O6/c1-5(2)9(11(19)20)16-10-7(17(21)22)3-6(12(13,14)15)4-8(10)18(23)24/h3-5,9,16H,1-2H3,(H,19,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=173.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.237 g/mol  logS: -4.54494  SlogP: 3.3544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164564  Sterimol/B1: 3.31672  Sterimol/B2: 4.81278  Sterimol/B3: 4.84394
  Sterimol/B4: 5.3173  Sterimol/L: 13.4534 
 
 Surface and Volume Properties
  Accessible surface: 487.935  Positive charged surface: 181.453  Negative charged surface: 306.483  Volume: 259.75
  Hydrophobic surface: 158.666  Hydrophilic surface: 329.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00291248
ASINEX-ZINC03878094