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KEYORGANICS-ZINC04053751

 MMsINC code: MMs02119962
Type: Ionized
Formula: C13H16F3N3O3
SMILES:   FC(F)(F)C([O-])C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H15F3N3O3/c14-13(15,16)12(20)9-17-5-7-18(8-6-17)10-1-3-11(4-2-10)19(21)22/h1-4,12H,5-9H2/q-1/p+1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.283 g/mol  logS: -3.07683  SlogP: 1.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045926  Sterimol/B1: 2.49883  Sterimol/B2: 3.09097  Sterimol/B3: 3.66674
  Sterimol/B4: 4.76873  Sterimol/L: 17.0457 
 
 Surface and Volume Properties
  Accessible surface: 507.953  Positive charged surface: 248.275  Negative charged surface: 259.678  Volume: 265
  Hydrophobic surface: 275.606  Hydrophilic surface: 232.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs02119961
KEYORGANICS-ZINC04053751