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IBS-ZINC00548771

 MMsINC code: MMs01753404
Type: Neutral
Formula: C12H8BrN4+
SMILES:   Brc1cc2n3[n+](nc2cc1)-c1c(N3)cccc1
InChI:   InChI=1/C12H8BrN4/c13-8-5-6-10-12(7-8)17-14-9-3-1-2-4-11(9)16(17)15-10/h1-7,14H/q+1

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Potential Energy
Epot(MMFF94)=118.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.128 g/mol  logS: -3.71019  SlogP: 2.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.25423e-08  Sterimol/B1: 2.16596  Sterimol/B2: 2.16604  Sterimol/B3: 3.65074
  Sterimol/B4: 4.44739  Sterimol/L: 14.4924 
 
 Surface and Volume Properties
  Accessible surface: 450.5  Positive charged surface: 192.473  Negative charged surface: 258.027  Volume: 222.625
  Hydrophobic surface: 400.405  Hydrophilic surface: 50.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.