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CHEMBLOCK-ZINC04727614

 MMsINC code: MMs00574622
Type: Neutral
Formula: C9H11BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NC(C)C
InChI:   InChI=1/C9H11BrN2O/c1-6(2)12-9(13)7-3-8(10)5-11-4-7/h3-6H,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=30.2769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.104 g/mol  logS: -2.01768  SlogP: 1.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063677  Sterimol/B1: 2.39852  Sterimol/B2: 2.59514  Sterimol/B3: 3.92369
  Sterimol/B4: 4.63856  Sterimol/L: 13.2621 
 
 Surface and Volume Properties
  Accessible surface: 414.502  Positive charged surface: 229.315  Negative charged surface: 185.186  Volume: 197.25
  Hydrophobic surface: 319.516  Hydrophilic surface: 94.986
 
 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.