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CHEMBRIDGE-ZINC04832623

 MMsINC code: MMs00795153
Type: Tautomer
Formula: C19H16BrN3O3
SMILES:   Brc1cc(ccc1)C1\C(=C(/O)\N)\C(=O)NC(O)(C1C#N)c1ccccc1
InChI:   InChI=1/C19H16BrN3O3/c20-13-8-4-5-11(9-13)15-14(10-21)19(26,12-6-2-1-3-7-12)23-18(25)16(15)17(22)24/h1-9,14-15,24,26H,22H2,(H,23,25)/b17-16-/t14-,15+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=82.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.259 g/mol  logS: -4.39825  SlogP: 2.68738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276525  Sterimol/B1: 3.13788  Sterimol/B2: 3.56132  Sterimol/B3: 6.1288
  Sterimol/B4: 6.66761  Sterimol/L: 13.9672 
 
 Surface and Volume Properties
  Accessible surface: 558.074  Positive charged surface: 271.666  Negative charged surface: 286.408  Volume: 333.625
  Hydrophobic surface: 359.738  Hydrophilic surface: 198.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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MMs00795152
CHEMBRIDGE-ZINC04832623