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ASINEX-ZINC01792774

 MMsINC code: MMs00257593
Type: Neutral
Formula: C16H13FN4O
SMILES:   Fc1ccccc1-c1c(C#N)c(nc(OCCC)c1C#N)N
InChI:   InChI=1/C16H13FN4O/c1-2-7-22-16-12(9-19)14(11(8-18)15(20)21-16)10-5-3-4-6-13(10)17/h3-6H,2,7H2,1H3,(H2,20,21)

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Potential Energy
Epot(MMFF94)=45.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.305 g/mol  logS: -4.47272  SlogP: 3.00207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616628  Sterimol/B1: 3.63759  Sterimol/B2: 3.86851  Sterimol/B3: 4.41703
  Sterimol/B4: 6.08867  Sterimol/L: 15.9457 
 
 Surface and Volume Properties
  Accessible surface: 536.819  Positive charged surface: 314.691  Negative charged surface: 221.846  Volume: 277.5
  Hydrophobic surface: 315.325  Hydrophilic surface: 221.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.