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ASINEX-ZINC05001870

 MMsINC code: MMs00431154
Type: Neutral
Formula: C18H15ClF3N5O
SMILES:   Clc1cc(C(F)(F)F)c(NC(=O)NCc2[nH]nc(n2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H15ClF3N5O/c1-10-2-4-11(5-3-10)16-25-15(26-27-16)9-23-17(28)24-14-7-6-12(19)8-13(14)18(20,21)22/h2-8H,9H2,1H3,(H2,23,24,28)(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.799 g/mol  logS: -6.57683  SlogP: 5.35192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632796  Sterimol/B1: 2.54077  Sterimol/B2: 4.26357  Sterimol/B3: 4.6415
  Sterimol/B4: 6.48487  Sterimol/L: 21.044 
 
 Surface and Volume Properties
  Accessible surface: 663.567  Positive charged surface: 309.646  Negative charged surface: 353.921  Volume: 336.875
  Hydrophobic surface: 435.959  Hydrophilic surface: 227.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.