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ENAMINE-ZINC04058931

 MMsINC code: MMs01531013
Type: Neutral
Formula: C17H15F3N4O5
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(Nc2ccccc2C(=O)NC(C)C)c([N+](=O)[
O-])c1
InChI:   InChI=1/C17H15F3N4O5/c1-9(2)21-16(25)11-5-3-4-6-12(11)22-15-13(23(26)27)7-10(17(18,19)20)8-14(15)24(28)29/h3-9,22H,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.324 g/mol  logS: -6.44276  SlogP: 4.7151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244125  Sterimol/B1: 2.92073  Sterimol/B2: 3.48513  Sterimol/B3: 4.76241
  Sterimol/B4: 8.27979  Sterimol/L: 13.3169 
 
 Surface and Volume Properties
  Accessible surface: 530.842  Positive charged surface: 221.901  Negative charged surface: 308.941  Volume: 322.125
  Hydrophobic surface: 271.393  Hydrophilic surface: 259.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.