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SIAL-ZINC04533440

 MMsINC code: MMs03918691
Type: Neutral
Formula: C5H4BrN5O
SMILES:   Brc1[nH]c2N=C(NC(=O)c2n1)N
InChI:   InChI=1/C5H4BrN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-2.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.025 g/mol  logS: -2.89919  SlogP: -0.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.90537e-07  Sterimol/B1: 2.16412  Sterimol/B2: 2.16788  Sterimol/B3: 3.75956
  Sterimol/B4: 4.14583  Sterimol/L: 11.8331 
 
 Surface and Volume Properties
  Accessible surface: 345.333  Positive charged surface: 153.399  Negative charged surface: 191.933  Volume: 148.625
  Hydrophobic surface: 126.392  Hydrophilic surface: 218.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.