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PUBCHEM-ZINC05933186

 MMsINC code: MMs03451116
Type: Neutral
Formula: C16H9Cl2FN6O
SMILES:   Clc1cc(F)cc(Cl)c1Oc1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C16H9Cl2FN6O/c17-11-5-9(19)6-12(18)13(11)26-16-24-14(21)23-15(25-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H3,21,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.46566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.193 g/mol  logS: -7.49382  SlogP: 4.30728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05332  Sterimol/B1: 3.04071  Sterimol/B2: 4.4654  Sterimol/B3: 4.71157
  Sterimol/B4: 5.23294  Sterimol/L: 18.581 
 
 Surface and Volume Properties
  Accessible surface: 607.121  Positive charged surface: 270.803  Negative charged surface: 336.318  Volume: 314.25
  Hydrophobic surface: 398.777  Hydrophilic surface: 208.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.