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PUBCHEM-ZINC06161138

 MMsINC code: MMs03572404
Type: Neutral
Formula: C5H3BrN7+
SMILES:   Brc1[nH]nc(n1)-c1[nH]cnc1[N+]#N
InChI:   InChI=1/C5H2BrN7/c6-5-10-4(12-13-5)2-3(11-7)9-1-8-2/h1,7H/p+1

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Potential Energy
Epot(MMFF94)=20.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.032 g/mol  logS: -3.28607  SlogP: 1.44188  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.38148e-07  Sterimol/B1: 2.16532  Sterimol/B2: 2.16667  Sterimol/B3: 3.06439
  Sterimol/B4: 6.07955  Sterimol/L: 11.6596 
 
 Surface and Volume Properties
  Accessible surface: 364.431  Positive charged surface: 155.153  Negative charged surface: 209.278  Volume: 160.875
  Hydrophobic surface: 168.336  Hydrophilic surface: 196.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.