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ENAMINE-ZINC05163298

 MMsINC code: MMs01593841
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1cc(ccc1)\C=N\Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H11BrN2O2/c15-12-5-1-3-10(7-12)9-16-17-13-6-2-4-11(8-13)14(18)19/h1-9,17H,(H,18,19)/b16-9+

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Potential Energy
Epot(MMFF94)=59.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.0667  SlogP: 3.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.6742e-07  Sterimol/B1: 2.16444  Sterimol/B2: 2.16756  Sterimol/B3: 3.16414
  Sterimol/B4: 6.21661  Sterimol/L: 16.7745 
 
 Surface and Volume Properties
  Accessible surface: 514.136  Positive charged surface: 234.901  Negative charged surface: 279.235  Volume: 260
  Hydrophobic surface: 378.673  Hydrophilic surface: 135.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01593842
ENAMINE-ZINC05163298