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CHEMBRIDGE-ZINC04832623

 MMsINC code: MMs00795152
Type: Neutral
Formula: C19H16BrN3O3
SMILES:   Brc1cc(ccc1)C1C(C#N)C(O)(NC(O)=C1C(=O)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/h1-9,14-15,23,25-26H,(H2,22,24)/t14-,15+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.259 g/mol  logS: -4.57982  SlogP: 2.68738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26467  Sterimol/B1: 3.33256  Sterimol/B2: 3.69645  Sterimol/B3: 6.15229
  Sterimol/B4: 6.62216  Sterimol/L: 14.0841 
 
 Surface and Volume Properties
  Accessible surface: 564.155  Positive charged surface: 273.28  Negative charged surface: 290.876  Volume: 335.75
  Hydrophobic surface: 356.6  Hydrophilic surface: 207.555
 
 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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Ions/Tautomers related molecules


MMs00795155
CHEMBRIDGE-ZINC04832623


MMs00795153
CHEMBRIDGE-ZINC04832623


MMs00795154
CHEMBRIDGE-ZINC04832623