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MAYBRIDGE-ZINC04344603

 MMsINC code: MMs02169895
Type: Tautomer
Formula: C12H12BrN5
SMILES:   Brc1ccc(N=Nc2c(n[nH]c2N)C2CC2)cc1
InChI:   InChI=1/C12H12BrN5/c13-8-3-5-9(6-4-8)15-17-11-10(7-1-2-7)16-18-12(11)14/h3-7H,1-2H2,(H3,14,16,18)/b17-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.167 g/mol  logS: -3.45114  SlogP: 4.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324365  Sterimol/B1: 2.57965  Sterimol/B2: 4.06374  Sterimol/B3: 4.56033
  Sterimol/B4: 7.25041  Sterimol/L: 11.1976 
 
 Surface and Volume Properties
  Accessible surface: 465.85  Positive charged surface: 227.169  Negative charged surface: 238.68  Volume: 248.125
  Hydrophobic surface: 323.423  Hydrophilic surface: 142.427
 
 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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Parent related molecule:


MMs02169894
MAYBRIDGE-ZINC04344603