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CHEMBRIDGE-ZINC04678341

 MMsINC code: MMs00776131
Type: Neutral
Formula: C18H14BrN3O2
SMILES:   Brc1cc(O)c(OCC)cc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H14BrN3O2/c1-2-24-17-8-11(13(19)9-16(17)23)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9,23H,2H2,1H3,(H,21,22)/b12-7-

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Potential Energy
Epot(MMFF94)=91.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.233 g/mol  logS: -5.37667  SlogP: 4.49388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348821  Sterimol/B1: 2.09875  Sterimol/B2: 2.36369  Sterimol/B3: 5.98298
  Sterimol/B4: 10.4535  Sterimol/L: 12.7585 
 
 Surface and Volume Properties
  Accessible surface: 565.467  Positive charged surface: 289.75  Negative charged surface: 275.718  Volume: 319.25
  Hydrophobic surface: 395.15  Hydrophilic surface: 170.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.