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NCID-ZINC04430854

 MMsINC code: MMs02388628
Type: Neutral
Formula: C5H2Br2N4
SMILES:   Brc1nc(Br)nc2[nH]cnc12
InChI:   InChI=1/C5H2Br2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

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Potential Energy
Epot(MMFF94)=21.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.907 g/mol  logS: -4.56572  SlogP: 1.8779  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.23304e-06  Sterimol/B1: 2.16393  Sterimol/B2: 2.17052  Sterimol/B3: 4.06587
  Sterimol/B4: 5.25005  Sterimol/L: 10.6604 
 
 Surface and Volume Properties
  Accessible surface: 353.551  Positive charged surface: 126.693  Negative charged surface: 226.858  Volume: 159.375
  Hydrophobic surface: 269.851  Hydrophilic surface: 83.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.