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PUBCHEM-ZINC05074218

 MMsINC code: MMs03197594
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1cc(NC(=O)\C(=C\c2ccc(O)cc2)\C#N)ccc1
InChI:   InChI=1/C16H11BrN2O2/c17-13-2-1-3-14(9-13)19-16(21)12(10-18)8-11-4-6-15(20)7-5-11/h1-9,20H,(H,19,21)/b12-8-

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Potential Energy
Epot(MMFF94)=86.4771 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: 0.0906964  Sterimol/B1: 2.70055  Sterimol/B2: 4.74253  Sterimol/B3: 4.91787
  Sterimol/B4: 7.40059  Sterimol/L: 13.2359 
 
 Surface and Volume Properties
  Accessible surface: 537.348  Positive charged surface: 249.213  Negative charged surface: 288.135  Volume: 280.5
  Hydrophobic surface: 394.211  Hydrophilic surface: 143.137
 
 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.