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IFLAB-ZINC05044013

 MMsINC code: MMs02070004
Type: Neutral
Formula: C18H17BrN2O3
SMILES:   Brc1cc(C2N(N=C(C2)c2ccc(OC)cc2)C(=O)C)c(O)cc1
InChI:   InChI=1/C18H17BrN2O3/c1-11(22)21-17(15-9-13(19)5-8-18(15)23)10-16(20-21)12-3-6-14(24-2)7-4-12/h3-9,17,23H,10H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.249 g/mol  logS: -4.5479  SlogP: 3.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995919  Sterimol/B1: 2.11344  Sterimol/B2: 3.64719  Sterimol/B3: 6.0693
  Sterimol/B4: 8.50006  Sterimol/L: 15.8941 
 
 Surface and Volume Properties
  Accessible surface: 600.521  Positive charged surface: 333.997  Negative charged surface: 266.525  Volume: 328
  Hydrophobic surface: 507.209  Hydrophilic surface: 93.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.