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ASINEX-ZINC05001913

 MMsINC code: MMs00431197
Type: Neutral
Formula: C16H12ClF3N6O
SMILES:   Clc1cc(C(F)(F)F)c(NC(=O)NCc2[nH]nc(n2)-c2ccncc2)cc1
InChI:   InChI=1/C16H12ClF3N6O/c17-10-1-2-12(11(7-10)16(18,19)20)23-15(27)22-8-13-24-14(26-25-13)9-3-5-21-6-4-9/h1-7H,8H2,(H2,22,23,27)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.76 g/mol  logS: -4.84477  SlogP: 4.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349545  Sterimol/B1: 2.95514  Sterimol/B2: 2.97815  Sterimol/B3: 3.92383
  Sterimol/B4: 6.19427  Sterimol/L: 20.1471 
 
 Surface and Volume Properties
  Accessible surface: 616.366  Positive charged surface: 314.563  Negative charged surface: 301.803  Volume: 315.875
  Hydrophobic surface: 376.977  Hydrophilic surface: 239.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.