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PUBCHEM-ZINC05673256

MMsINC code: MMs03342975

Type: Neutral
Formula: C14H10Br2N4
SMILES:   Brc1ccc(cc1)C=1NN=C(NN=1)c1ccc(Br)cc1
InChI:   InChI=1/C14H10Br2N4/c15-11-5-1-9(2-6-11)13-17-19-14(20-18-13)10-3-7-12(16)8-4-10/h1-8H,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=97.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.07 g/mol  logS: -6.21448  SlogP: 3.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00422589  Sterimol/B1: 2.40468  Sterimol/B2: 2.42087  Sterimol/B3: 2.514
  Sterimol/B4: 4.92904  Sterimol/L: 19.2883 
 
 Surface and Volume Properties
  Accessible surface: 539.911  Positive charged surface: 194.238  Negative charged surface: 345.673  Volume: 285.75
  Hydrophobic surface: 452.281  Hydrophilic surface: 87.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.