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PUBCHEM-ZINC03870491

 MMsINC code: MMs03079646
Type: Neutral
Formula: C18H17BrFN3O3
SMILES:   Brc1ccc(nc1)NC(=O)NC1CC1c1c(O)c(ccc1F)C(=O)CC
InChI:   InChI=1/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.254 g/mol  logS: -4.07331  SlogP: 3.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544072  Sterimol/B1: 2.35799  Sterimol/B2: 3.29048  Sterimol/B3: 5.16249
  Sterimol/B4: 5.94856  Sterimol/L: 21.2933 
 
 Surface and Volume Properties
  Accessible surface: 646.319  Positive charged surface: 360.254  Negative charged surface: 286.065  Volume: 342.625
  Hydrophobic surface: 456.433  Hydrophilic surface: 189.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.