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PUBCHEM-ZINC06906633

MMsINC code: MMs03897075

Type: Neutral
Formula: C10H13BrN2O
SMILES:   Brc1cccnc1NC(=O)CC(C)C
InChI:   InChI=1/C10H13BrN2O/c1-7(2)6-9(14)13-10-8(11)4-3-5-12-10/h3-5,7H,6H2,1-2H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=37.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.131 g/mol  logS: -2.97005  SlogP: 2.8287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406672  Sterimol/B1: 2.36  Sterimol/B2: 3.6378  Sterimol/B3: 4.50689
  Sterimol/B4: 4.73581  Sterimol/L: 13.3195 
 
 Surface and Volume Properties
  Accessible surface: 436.424  Positive charged surface: 256.705  Negative charged surface: 179.719  Volume: 211.75
  Hydrophobic surface: 355.548  Hydrophilic surface: 80.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.