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NCID-ZINC01691261

 MMsINC code: MMs02323398
Type: Neutral
Formula: C5H6BrN6+
SMILES:   Brc1[nH+]c2nc(nc(N)c2[nH]1)N
InChI:   InChI=1/C5H5BrN6/c6-4-9-1-2(7)10-5(8)12-3(1)11-4/h(H5,7,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-37.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.049 g/mol  logS: -3.49444  SlogP: -0.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.18017e-08  Sterimol/B1: 2.16571  Sterimol/B2: 2.16629  Sterimol/B3: 4.21379
  Sterimol/B4: 4.33937  Sterimol/L: 11.7376 
 
 Surface and Volume Properties
  Accessible surface: 363.948  Positive charged surface: 211.763  Negative charged surface: 152.184  Volume: 158.375
  Hydrophobic surface: 98.1968  Hydrophilic surface: 265.7512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02323399
NCID-ZINC01691261