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ENAMINE-ZINC05576541

 MMsINC code: MMs01624416
Type: Neutral
Formula: C20H15BrN4O
SMILES:   Brc1ccc(cc1)-c1nn(cc1\C=C/1\C(=NNC\1=O)C)-c1ccccc1
InChI:   InChI=1/C20H15BrN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26)/b18-11-

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Potential Energy
Epot(MMFF94)=112.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.271 g/mol  logS: -6.38014  SlogP: 4.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436387  Sterimol/B1: 2.5197  Sterimol/B2: 3.15931  Sterimol/B3: 4.01611
  Sterimol/B4: 10.3566  Sterimol/L: 15.6841 
 
 Surface and Volume Properties
  Accessible surface: 621.242  Positive charged surface: 285.451  Negative charged surface: 335.791  Volume: 346.75
  Hydrophobic surface: 496.85  Hydrophilic surface: 124.392
 
 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.