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PUBCHEM-ZINC00646885

 MMsINC code: MMs02719841
Type: Neutral
Formula: C22H18BrFN4O3
SMILES:   Brc1cc(cc(OC)c1OCc1ccc(F)cc1)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C22H18BrFN4O3/c1-11-18-19(15(9-25)21(26)31-22(18)28-27-11)13-7-16(23)20(17(8-13)29-2)30-10-12-3-5-14(24)6-4-12/h3-8,19H,10,26H2,1-2H3,(H,27,28)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=108.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.313 g/mol  logS: -6.60217  SlogP: 4.6919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128364  Sterimol/B1: 2.90247  Sterimol/B2: 2.98916  Sterimol/B3: 7.5435
  Sterimol/B4: 7.56685  Sterimol/L: 17.23 
 
 Surface and Volume Properties
  Accessible surface: 684.94  Positive charged surface: 367.861  Negative charged surface: 317.078  Volume: 397.75
  Hydrophobic surface: 490.754  Hydrophilic surface: 194.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.