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ENAMINE-ZINC00127298

 MMsINC code: MMs01224786
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1cc(ccc1)\C=N\NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C14H11BrN2O2/c15-12-3-1-2-10(8-12)9-16-17-14(19)11-4-6-13(18)7-5-11/h1-9,18H,(H,17,19)/b16-9+

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Potential Energy
Epot(MMFF94)=74.5503 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: 0.00118933  Sterimol/B1: 2.20776  Sterimol/B2: 2.2132  Sterimol/B3: 2.87331
  Sterimol/B4: 6.31098  Sterimol/L: 17.0574 
 
 Surface and Volume Properties
  Accessible surface: 519.589  Positive charged surface: 238.553  Negative charged surface: 281.036  Volume: 260.125
  Hydrophobic surface: 394.623  Hydrophilic surface: 124.966
 
 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.