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CHEMBRIDGE-ZINC00138211

 MMsINC code: MMs00590888
Type: Neutral
Formula: C11H9BrN2O2
SMILES:   Brc1cc(cnc1)C(=O)NCc1occc1
InChI:   InChI=1/C11H9BrN2O2/c12-9-4-8(5-13-6-9)11(15)14-7-10-2-1-3-16-10/h1-6H,7H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=34.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.109 g/mol  logS: -2.88273  SlogP: 2.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433138  Sterimol/B1: 2.98318  Sterimol/B2: 3.03984  Sterimol/B3: 3.49708
  Sterimol/B4: 4.78037  Sterimol/L: 15.111 
 
 Surface and Volume Properties
  Accessible surface: 457.437  Positive charged surface: 218.084  Negative charged surface: 239.353  Volume: 219.625
  Hydrophobic surface: 378.293  Hydrophilic surface: 79.144
 
 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.