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ASINEX-ZINC05001905

 MMsINC code: MMs00431189
Type: Neutral
Formula: C16H12ClF3N6O
SMILES:   Clc1ccc(NC(=O)NCc2[nH]nc(n2)-c2cccnc2)cc1C(F)(F)F
InChI:   InChI=1/C16H12ClF3N6O/c17-12-4-3-10(6-11(12)16(18,19)20)23-15(27)22-8-13-24-14(26-25-13)9-2-1-5-21-7-9/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)=55.8614 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: 0.0249228  Sterimol/B1: 2.43609  Sterimol/B2: 3.5622  Sterimol/B3: 3.81521
  Sterimol/B4: 5.30393  Sterimol/L: 20.0613 
 
 Surface and Volume Properties
  Accessible surface: 619.431  Positive charged surface: 326.486  Negative charged surface: 292.945  Volume: 317.25
  Hydrophobic surface: 364.821  Hydrophilic surface: 254.61
 
 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.