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NCID-ZINC01595868

 MMsINC code: MMs02250070
Type: Neutral
Formula: C18H21BrN2O4
SMILES:   BrC1=N\C(=C\c2[nH]c(C)c(C(OCC)=O)c2C)\C(C(OCC)=O)=C1C
InChI:   InChI=1/C18H21BrN2O4/c1-6-24-17(22)14-9(3)12(20-11(14)5)8-13-15(18(23)25-7-2)10(4)16(19)21-13/h8,20H,6-7H2,1-5H3/b13-8+

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Potential Energy
Epot(MMFF94)=106.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.28 g/mol  logS: -4.70094  SlogP: 3.83574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553626  Sterimol/B1: 2.43445  Sterimol/B2: 4.18008  Sterimol/B3: 5.12477
  Sterimol/B4: 6.19957  Sterimol/L: 17.5398 
 
 Surface and Volume Properties
  Accessible surface: 620.628  Positive charged surface: 331.325  Negative charged surface: 289.303  Volume: 349.5
  Hydrophobic surface: 490.492  Hydrophilic surface: 130.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.