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PUBCHEM-ZINC00343463

 MMsINC code: MMs02659714
Type: Neutral
Formula: C10H7BrN2O
SMILES:   Brc1cc(nc2c1cccc2)C(=O)N
InChI:   InChI=1/C10H7BrN2O/c11-7-5-9(10(12)14)13-8-4-2-1-3-6(7)8/h1-5H,(H2,12,14)

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Potential Energy
Epot(MMFF94)=43.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.083 g/mol  logS: -3.46885  SlogP: 2.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31098e-07  Sterimol/B1: 2.16563  Sterimol/B2: 2.16637  Sterimol/B3: 3.97792
  Sterimol/B4: 5.96477  Sterimol/L: 11.6563 
 
 Surface and Volume Properties
  Accessible surface: 388.171  Positive charged surface: 168.718  Negative charged surface: 213.918  Volume: 191
  Hydrophobic surface: 261.338  Hydrophilic surface: 126.833
 
 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.