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CHEMBRIDGE-ZINC05028022

 MMsINC code: MMs00828980
Type: Neutral
Formula: C17H11BrClN3O
SMILES:   Brc1cc(cc(Cl)c1O)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H11BrClN3O/c1-9-2-3-14-15(4-9)22-17(21-14)11(8-20)5-10-6-12(18)16(23)13(19)7-10/h2-7,23H,1H3,(H,21,22)/b11-5-

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Potential Energy
Epot(MMFF94)=84.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.652 g/mol  logS: -6.20729  SlogP: 5.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795277  Sterimol/B1: 3.39427  Sterimol/B2: 3.61152  Sterimol/B3: 4.88127
  Sterimol/B4: 9.18806  Sterimol/L: 13.1014 
 
 Surface and Volume Properties
  Accessible surface: 553.09  Positive charged surface: 240.589  Negative charged surface: 312.5  Volume: 307.875
  Hydrophobic surface: 420.245  Hydrophilic surface: 132.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.