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PUBCHEM-ZINC00126302

 MMsINC code: MMs02634333
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(O)ccc2)c(OC)cc1
InChI:   InChI=1/C15H13BrN2O3/c1-21-14-6-5-11(16)8-13(14)15(20)18-17-9-10-3-2-4-12(19)7-10/h2-9,19H,1H3,(H,18,20)/b17-9+

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Potential Energy
Epot(MMFF94)=93.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.31697  SlogP: 2.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0033876  Sterimol/B1: 2.37461  Sterimol/B2: 2.37562  Sterimol/B3: 2.5465
  Sterimol/B4: 8.92943  Sterimol/L: 16.3927 
 
 Surface and Volume Properties
  Accessible surface: 566.185  Positive charged surface: 309.938  Negative charged surface: 256.247  Volume: 285
  Hydrophobic surface: 441.109  Hydrophilic surface: 125.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02634334
PUBCHEM-ZINC00126302