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CHEMBLOCK-ZINC04553230

 MMsINC code: MMs00556486
Type: Neutral
Formula: C16H20BrN3O3
SMILES:   Brc1cc2c([nH]c(O)c2N=NC(=O)C(O)(CCC)CCC)cc1
InChI:   InChI=1/C16H20BrN3O3/c1-3-7-16(23,8-4-2)15(22)20-19-13-11-9-10(17)5-6-12(11)18-14(13)21/h5-6,9,18,21,23H,3-4,7-8H2,1-2H3/b20-19+

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Potential Energy
Epot(MMFF94)=83.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.258 g/mol  logS: -5.05659  SlogP: 4.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760572  Sterimol/B1: 3.10674  Sterimol/B2: 3.12263  Sterimol/B3: 4.74613
  Sterimol/B4: 7.54096  Sterimol/L: 17.3163 
 
 Surface and Volume Properties
  Accessible surface: 603.962  Positive charged surface: 325.95  Negative charged surface: 272.45  Volume: 323.375
  Hydrophobic surface: 444.12  Hydrophilic surface: 159.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.