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CHEMBLOCK-ZINC04708484

MMsINC code: MMs00571509

Type: Neutral
Formula: C11H14BrN3O
SMILES:   Brc1cc2N(CC)C(=O)N(c2cc1N)CC
InChI:   InChI=1/C11H14BrN3O/c1-3-14-9-5-7(12)8(13)6-10(9)15(4-2)11(14)16/h5-6H,3-4,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=39.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.157 g/mol  logS: -2.86026  SlogP: 2.8175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925785  Sterimol/B1: 2.12424  Sterimol/B2: 2.35755  Sterimol/B3: 3.4827
  Sterimol/B4: 9.87071  Sterimol/L: 11.5678 
 
 Surface and Volume Properties
  Accessible surface: 453.917  Positive charged surface: 265.991  Negative charged surface: 187.926  Volume: 231.375
  Hydrophobic surface: 324.009  Hydrophilic surface: 129.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.