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IBS-ZINC00521157

 MMsINC code: MMs01744927
Type: Neutral
Formula: C10H10BrN3O
SMILES:   Brc1cc2c([nH]c(C(=O)NN)c2C)cc1
InChI:   InChI=1/C10H10BrN3O/c1-5-7-4-6(11)2-3-8(7)13-9(5)10(15)14-12/h2-4,13H,12H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=55.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.114 g/mol  logS: -3.31061  SlogP: 1.84232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102257  Sterimol/B1: 1.99728  Sterimol/B2: 2.11285  Sterimol/B3: 2.51072
  Sterimol/B4: 6.91808  Sterimol/L: 14.1661 
 
 Surface and Volume Properties
  Accessible surface: 423.856  Positive charged surface: 198.75  Negative charged surface: 219.705  Volume: 208
  Hydrophobic surface: 277.564  Hydrophilic surface: 146.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.