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ASINEX-ZINC04988336

 MMsINC code: MMs00424298
Type: Neutral
Formula: C14H17BrN4O
SMILES:   Brc1cc(ccc1)C(=O)NCC(n1nc(nc1C)C)C
InChI:   InChI=1/C14H17BrN4O/c1-9(19-11(3)17-10(2)18-19)8-16-14(20)12-5-4-6-13(15)7-12/h4-7,9H,8H2,1-3H3,(H,16,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.221 g/mol  logS: -3.22004  SlogP: 2.74394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695713  Sterimol/B1: 2.47379  Sterimol/B2: 3.46295  Sterimol/B3: 4.31964
  Sterimol/B4: 6.66292  Sterimol/L: 16.4576 
 
 Surface and Volume Properties
  Accessible surface: 560.513  Positive charged surface: 290.751  Negative charged surface: 269.762  Volume: 288.625
  Hydrophobic surface: 465.658  Hydrophilic surface: 94.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.