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CHEMDIV-ZINC06768464

 MMsINC code: MMs01017910
Type: Neutral
Formula: C18H18FN5
SMILES:   Fc1ccc(cc1)C=1Nc2n(ncc2C#N)C=1NC1CCCCC1
InChI:   InChI=1/C18H18FN5/c19-14-8-6-12(7-9-14)16-18(22-15-4-2-1-3-5-15)24-17(23-16)13(10-20)11-21-24/h6-9,11,15,22-23H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.375 g/mol  logS: -4.31626  SlogP: 3.52498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090376  Sterimol/B1: 2.33874  Sterimol/B2: 3.62643  Sterimol/B3: 4.29329
  Sterimol/B4: 9.78414  Sterimol/L: 13.9882 
 
 Surface and Volume Properties
  Accessible surface: 561.366  Positive charged surface: 365.055  Negative charged surface: 196.311  Volume: 310.25
  Hydrophobic surface: 450.832  Hydrophilic surface: 110.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.