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ENAMINE-ZINC06790052

 MMsINC code: MMs01699239
Type: Neutral
Formula: C17H18BrFN4O
SMILES:   Brc1cc(F)c(NC(=O)CN2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C17H18BrFN4O/c18-13-4-5-15(14(19)11-13)21-17(24)12-22-7-9-23(10-8-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=145.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.26 g/mol  logS: -3.79394  SlogP: 2.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504663  Sterimol/B1: 2.56905  Sterimol/B2: 3.32937  Sterimol/B3: 4.20789
  Sterimol/B4: 6.19189  Sterimol/L: 19.0268 
 
 Surface and Volume Properties
  Accessible surface: 604.495  Positive charged surface: 365.346  Negative charged surface: 239.149  Volume: 325.5
  Hydrophobic surface: 545.94  Hydrophilic surface: 58.555
 
 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


MMs01699240
ENAMINE-ZINC06790052