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PUBCHEM-ZINC02785984

 MMsINC code: MMs02925928
Type: Neutral
Formula: C14H14BrF2N3
SMILES:   Brc1ccc(cc1)C1Nc2n(nc(c2)C)C(C1)C(F)F
InChI:   InChI=1/C14H14BrF2N3/c1-8-6-13-18-11(9-2-4-10(15)5-3-9)7-12(14(16)17)20(13)19-8/h2-6,11-12,14,18H,7H2,1H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=51.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.187 g/mol  logS: -3.87305  SlogP: 4.92802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878654  Sterimol/B1: 2.74517  Sterimol/B2: 3.42197  Sterimol/B3: 3.64665
  Sterimol/B4: 6.5582  Sterimol/L: 16.0439 
 
 Surface and Volume Properties
  Accessible surface: 515.825  Positive charged surface: 245.734  Negative charged surface: 270.091  Volume: 270.25
  Hydrophobic surface: 422.27  Hydrophilic surface: 93.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.