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KEYORGANICS-ZINC04053751

 MMsINC code: MMs02119961
Type: Neutral
Formula: C13H16F3N3O3
SMILES:   FC(F)(F)C(O)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16F3N3O3/c14-13(15,16)12(20)9-17-5-7-18(8-6-17)10-1-3-11(4-2-10)19(21)22/h1-4,12,20H,5-9H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=161.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.283 g/mol  logS: -3.0297  SlogP: 2.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461221  Sterimol/B1: 2.57003  Sterimol/B2: 2.99776  Sterimol/B3: 3.92096
  Sterimol/B4: 5.02016  Sterimol/L: 16.783 
 
 Surface and Volume Properties
  Accessible surface: 511.939  Positive charged surface: 258.283  Negative charged surface: 253.656  Volume: 260.875
  Hydrophobic surface: 276.191  Hydrophilic surface: 235.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02119962
KEYORGANICS-ZINC04053751