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PUBCHEM-ZINC00510724

 MMsINC code: MMs02695831
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1C)C(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-10-2-5-12(8-14(10)16)15(20)18-17-9-11-3-6-13(19)7-4-11/h2-9,19H,1H3,(H,18,20)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.42706  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0030632  Sterimol/B1: 2.22941  Sterimol/B2: 2.51615  Sterimol/B3: 4.49578
  Sterimol/B4: 4.64971  Sterimol/L: 18.0591 
 
 Surface and Volume Properties
  Accessible surface: 548.27  Positive charged surface: 264.581  Negative charged surface: 283.689  Volume: 276.625
  Hydrophobic surface: 419.217  Hydrophilic surface: 129.053
 
 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


MMs02695832
PUBCHEM-ZINC00510724