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CHEMBRIDGE-ZINC00111419

 MMsINC code: MMs00588762
Type: Neutral
Formula: C15H14BrN3O
SMILES:   Brc1cc(CNc2nc3c(n2C)cccc3)c(O)cc1
InChI:   InChI=1/C15H14BrN3O/c1-19-13-5-3-2-4-12(13)18-15(19)17-9-10-8-11(16)6-7-14(10)20/h2-8,20H,9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=37.9213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.201 g/mol  logS: -4.59313  SlogP: 4.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809099  Sterimol/B1: 1.99659  Sterimol/B2: 4.26181  Sterimol/B3: 4.88825
  Sterimol/B4: 6.81335  Sterimol/L: 15.8912 
 
 Surface and Volume Properties
  Accessible surface: 536.482  Positive charged surface: 293.538  Negative charged surface: 242.943  Volume: 279.75
  Hydrophobic surface: 452.885  Hydrophilic surface: 83.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.