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CHEMBRIDGE-ZINC02890639

 MMsINC code: MMs00736623
Type: Neutral
Formula: C10H13BrN2O
SMILES:   Brc1ccc(nc1C)NC(=O)C(C)C
InChI:   InChI=1/C10H13BrN2O/c1-6(2)10(14)13-9-5-4-8(11)7(3)12-9/h4-6H,1-3H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=35.4729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.131 g/mol  logS: -2.45477  SlogP: 2.74702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449503  Sterimol/B1: 2.12128  Sterimol/B2: 2.98628  Sterimol/B3: 3.0342
  Sterimol/B4: 6.38005  Sterimol/L: 13.6251 
 
 Surface and Volume Properties
  Accessible surface: 438.054  Positive charged surface: 240.708  Negative charged surface: 197.346  Volume: 211.75
  Hydrophobic surface: 349.049  Hydrophilic surface: 89.005
 
 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.