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APOLLO-ZINC04277613

 MMsINC code: MMs00057784
Type: Neutral
Formula: C15H17BrClN3O
SMILES:   Brc1c([nH]nc1NC(=O)CCl)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H17BrClN3O/c1-15(2,3)10-6-4-9(5-7-10)13-12(16)14(20-19-13)18-11(21)8-17/h4-7H,8H2,1-3H3,(H2,18,19,20,21)

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Potential Energy
Epot(MMFF94)=77.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.678 g/mol  logS: -6.6047  SlogP: 4.314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390395  Sterimol/B1: 2.5199  Sterimol/B2: 2.81206  Sterimol/B3: 4.37548
  Sterimol/B4: 5.26619  Sterimol/L: 18.2452 
 
 Surface and Volume Properties
  Accessible surface: 567.412  Positive charged surface: 285.198  Negative charged surface: 282.213  Volume: 306.375
  Hydrophobic surface: 338.623  Hydrophilic surface: 228.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.