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CHEMBRIDGE-ZINC00244891

 MMsINC code: MMs00597957
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2)c(O)cc1
InChI:   InChI=1/C14H11BrN2O2/c15-11-6-7-13(18)12(8-11)14(19)17-16-9-10-4-2-1-3-5-10/h1-9,18H,(H,17,19)/b16-9+

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Potential Energy
Epot(MMFF94)=82.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.26659  SlogP: 2.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00119531  Sterimol/B1: 2.18679  Sterimol/B2: 2.23774  Sterimol/B3: 3.85744
  Sterimol/B4: 5.94549  Sterimol/L: 16.4465 
 
 Surface and Volume Properties
  Accessible surface: 520.703  Positive charged surface: 244.081  Negative charged surface: 276.622  Volume: 261.375
  Hydrophobic surface: 410.017  Hydrophilic surface: 110.686
 
 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.