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PUBCHEM-ZINC03716029

 MMsINC code: MMs03055320
Type: Neutral
Formula: C10H10BrN3O
SMILES:   Brc1cc(ccc1OC)-c1[nH]nc(N)c1
InChI:   InChI=1/C10H10BrN3O/c1-15-9-3-2-6(4-7(9)11)8-5-10(12)14-13-8/h2-5H,1H3,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=33.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.114 g/mol  logS: -3.38901  SlogP: 2.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00564429  Sterimol/B1: 2.37365  Sterimol/B2: 2.37644  Sterimol/B3: 3.54212
  Sterimol/B4: 5.78698  Sterimol/L: 14.4908 
 
 Surface and Volume Properties
  Accessible surface: 435.53  Positive charged surface: 238.569  Negative charged surface: 196.962  Volume: 210.875
  Hydrophobic surface: 290.298  Hydrophilic surface: 145.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.