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APOLLO-ZINC04277614

 MMsINC code: MMs00057785
Type: Neutral
Formula: C15H17Br2N3O
SMILES:   Brc1c([nH]nc1NC(=O)CBr)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H17Br2N3O/c1-15(2,3)10-6-4-9(5-7-10)13-12(17)14(20-19-13)18-11(21)8-16/h4-7H,8H2,1-3H3,(H2,18,19,20,21)

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Potential Energy
Epot(MMFF94)=76.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.129 g/mol  logS: -6.93295  SlogP: 4.4701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03895  Sterimol/B1: 2.51984  Sterimol/B2: 2.80336  Sterimol/B3: 4.37338
  Sterimol/B4: 5.27853  Sterimol/L: 18.4886 
 
 Surface and Volume Properties
  Accessible surface: 582.014  Positive charged surface: 279.187  Negative charged surface: 302.827  Volume: 318.25
  Hydrophobic surface: 333.758  Hydrophilic surface: 248.256
 
 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.