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IFLAB-ZINC03866257

 MMsINC code: MMs02005902
Type: Neutral
Formula: C9H6F3N3O6
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCC(O)=O)c([N+](=O)[O-])c1
InChI:   InChI=1/C9H6F3N3O6/c10-9(11,12)4-1-5(14(18)19)8(13-3-7(16)17)6(2-4)15(20)21/h1-2,13H,3H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=155.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.156 g/mol  logS: -3.81419  SlogP: 2.3298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636596  Sterimol/B1: 2.68225  Sterimol/B2: 3.31018  Sterimol/B3: 4.22435
  Sterimol/B4: 6.45952  Sterimol/L: 13.1056 
 
 Surface and Volume Properties
  Accessible surface: 433.556  Positive charged surface: 130.864  Negative charged surface: 302.691  Volume: 209.375
  Hydrophobic surface: 86.2663  Hydrophilic surface: 347.2897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02005903
IFLAB-ZINC03866257