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ENAMINE-ZINC03292019

 MMsINC code: MMs01353775
Type: Neutral
Formula: C19H11BrN2O3
SMILES:   Brc1cc(C(=O)C=2C=C(C#N)C(=O)N(C=2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C19H11BrN2O3/c20-14-6-7-17(23)16(9-14)18(24)13-8-12(10-21)19(25)22(11-13)15-4-2-1-3-5-15/h1-9,11,23H

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Potential Energy
Epot(MMFF94)=108.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.212 g/mol  logS: -5.63245  SlogP: 3.71808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0984904  Sterimol/B1: 3.33504  Sterimol/B2: 4.03644  Sterimol/B3: 4.75496
  Sterimol/B4: 7.00282  Sterimol/L: 16.6703 
 
 Surface and Volume Properties
  Accessible surface: 591.548  Positive charged surface: 248.72  Negative charged surface: 342.828  Volume: 323
  Hydrophobic surface: 411.123  Hydrophilic surface: 180.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.