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PUBCHEM-ZINC05791733

 MMsINC code: MMs03387578
Type: Neutral
Formula: C11H11BrN2O
SMILES:   Brc1cc(ccc1)C(=O)N1CCN=C1C
InChI:   InChI=1/C11H11BrN2O/c1-8-13-5-6-14(8)11(15)9-3-2-4-10(12)7-9/h2-4,7H,5-6H2,1H3

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Potential Energy
Epot(MMFF94)=92.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.126 g/mol  logS: -3.15369  SlogP: 2.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269299  Sterimol/B1: 2.40446  Sterimol/B2: 2.44304  Sterimol/B3: 2.49463
  Sterimol/B4: 6.81494  Sterimol/L: 12.0208 
 
 Surface and Volume Properties
  Accessible surface: 424.492  Positive charged surface: 222.723  Negative charged surface: 201.769  Volume: 214.25
  Hydrophobic surface: 369.404  Hydrophilic surface: 55.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.