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RSCI-ZINC00146444

 MMsINC code: MMs03911411
Type: Neutral
Formula: C14H11BrN2O3
SMILES:   Brc1cc(cnc1NC(=O)c1ccccc1C(O)=O)C
InChI:   InChI=1/C14H11BrN2O3/c1-8-6-11(15)12(16-7-8)17-13(18)9-4-2-3-5-10(9)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=71.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.157 g/mol  logS: -3.62825  SlogP: 3.10302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399457  Sterimol/B1: 2.62429  Sterimol/B2: 4.2685  Sterimol/B3: 4.78207
  Sterimol/B4: 5.33299  Sterimol/L: 15.0853 
 
 Surface and Volume Properties
  Accessible surface: 505.928  Positive charged surface: 265.955  Negative charged surface: 239.973  Volume: 263.125
  Hydrophobic surface: 388.546  Hydrophilic surface: 117.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03911412
RSCI-ZINC00146444