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PUBCHEM-ZINC05886322

 MMsINC code: MMs03429159
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1)/C(=N/NC(=O)c1ccc(O)cc1)/C
InChI:   InChI=1/C15H13BrN2O2/c1-10(12-3-2-4-13(16)9-12)17-18-15(20)11-5-7-14(19)8-6-11/h2-9,19H,1H3,(H,18,20)/b17-10-

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Potential Energy
Epot(MMFF94)=95.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.57275  SlogP: 3.3087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370791  Sterimol/B1: 2.44048  Sterimol/B2: 3.03637  Sterimol/B3: 3.69848
  Sterimol/B4: 7.66076  Sterimol/L: 14.6918 
 
 Surface and Volume Properties
  Accessible surface: 527.09  Positive charged surface: 242.68  Negative charged surface: 284.41  Volume: 275.25
  Hydrophobic surface: 416.534  Hydrophilic surface: 110.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.