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PUBCHEM-ZINC02782854

 MMsINC code: MMs02925023
Type: Neutral
Formula: C14H13BrF3N3
SMILES:   Brc1ccc(cc1)C1Nc2n(nc(c2)C)C(C1)C(F)(F)F
InChI:   InChI=1/C14H13BrF3N3/c1-8-6-13-19-11(9-2-4-10(15)5-3-9)7-12(14(16,17)18)21(13)20-8/h2-6,11-12,19H,7H2,1H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=50.0206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.177 g/mol  logS: -4.42793  SlogP: 5.22522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879337  Sterimol/B1: 2.74957  Sterimol/B2: 3.43258  Sterimol/B3: 3.6337
  Sterimol/B4: 6.82255  Sterimol/L: 16.0439 
 
 Surface and Volume Properties
  Accessible surface: 521.422  Positive charged surface: 219.744  Negative charged surface: 301.679  Volume: 273.75
  Hydrophobic surface: 400.89  Hydrophilic surface: 120.532
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.