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ASINEX-ZINC01350475

 MMsINC code: MMs00242753
Type: Neutral
Formula: C21H15ClFN3O2
SMILES:   Clc1cc(C(=O)C=2C=Nc3n(nc(CC)c3-c3ccc(F)cc3)C=2)c(O)cc1
InChI:   InChI=1/C21H15ClFN3O2/c1-2-17-19(12-3-6-15(23)7-4-12)21-24-10-13(11-26(21)25-17)20(28)16-9-14(22)5-8-18(16)27/h3-11,27H,2H2,1H3

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Potential Energy
Epot(MMFF94)=102.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.821 g/mol  logS: -6.32214  SlogP: 5.05027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820411  Sterimol/B1: 2.33948  Sterimol/B2: 4.42264  Sterimol/B3: 4.69486
  Sterimol/B4: 8.18484  Sterimol/L: 16.0007 
 
 Surface and Volume Properties
  Accessible surface: 633.368  Positive charged surface: 312.658  Negative charged surface: 320.709  Volume: 348.125
  Hydrophobic surface: 495.985  Hydrophilic surface: 137.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.