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IFLAB-ZINC00141788

 MMsINC code: MMs01975118
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1ccccc1NC(=O)\C(=C\c1ccccc1O)\C#N
InChI:   InChI=1/C16H11BrN2O2/c17-13-6-2-3-7-14(13)19-16(21)12(10-18)9-11-5-1-4-8-15(11)20/h1-9,20H,(H,19,21)/b12-9+

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Potential Energy
Epot(MMFF94)=90.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -4.97609  SlogP: 3.70038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103238  Sterimol/B1: 2.4846  Sterimol/B2: 3.04649  Sterimol/B3: 3.84037
  Sterimol/B4: 5.73327  Sterimol/L: 16.4613 
 
 Surface and Volume Properties
  Accessible surface: 530.358  Positive charged surface: 236.395  Negative charged surface: 293.963  Volume: 280.75
  Hydrophobic surface: 405.957  Hydrophilic surface: 124.401
 
 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.