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CHEMSTAR-ZINC04181766

 MMsINC code: MMs01110786
Type: Neutral
Formula: C22H15Cl2F3N4O3
SMILES:   Clc1c2n(nc1C(=O)Nc1ccc(Cl)cc1)C(=CC(=N2)c1cc(OC)c(OC)cc1)C(F
)(F)F
InChI:   InChI=1/C22H15Cl2F3N4O3/c1-33-15-8-3-11(9-16(15)34-2)14-10-17(22(25,26)27)31-20(29-14)18(24)19(30-31)21(32)28-13-6-4-12(23)5-7-13/h3-10H,1-2H3,(H,28,32)

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Potential Energy
Epot(MMFF94)=135.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.287 g/mol  logS: -7.74518  SlogP: 6.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0085666  Sterimol/B1: 2.737  Sterimol/B2: 2.9292  Sterimol/B3: 5.56789
  Sterimol/B4: 6.58506  Sterimol/L: 23.4222 
 
 Surface and Volume Properties
  Accessible surface: 751.143  Positive charged surface: 354.802  Negative charged surface: 396.341  Volume: 406.5
  Hydrophobic surface: 568.056  Hydrophilic surface: 183.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.