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ENAMINE-ZINC06589626

 MMsINC code: MMs01680710
Type: Neutral
Formula: C17H15BrFN5O
SMILES:   Brc1cc(F)ccc1OCc1nc(nc(n1)N)Nc1ccc(cc1)C
InChI:   InChI=1/C17H15BrFN5O/c1-10-2-5-12(6-3-10)21-17-23-15(22-16(20)24-17)9-25-14-7-4-11(19)8-13(14)18/h2-8H,9H2,1H3,(H3,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=19.3995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.243 g/mol  logS: -6.50427  SlogP: 4.25282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420103  Sterimol/B1: 3.63621  Sterimol/B2: 4.10064  Sterimol/B3: 4.89406
  Sterimol/B4: 5.46333  Sterimol/L: 19.6302 
 
 Surface and Volume Properties
  Accessible surface: 623.757  Positive charged surface: 334.15  Negative charged surface: 289.607  Volume: 329.5
  Hydrophobic surface: 475.108  Hydrophilic surface: 148.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.