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PUBCHEM-ZINC05833538

 MMsINC code: MMs03406762
Type: Neutral
Formula: C18H15FN4O3
SMILES:   Fc1ccc(C(=O)C)c(O)c1C1CC1NC(=O)Nc1ncc(cc1)C#N
InChI:   InChI=1/C18H15FN4O3/c1-9(24)11-3-4-13(19)16(17(11)25)12-6-14(12)22-18(26)23-15-5-2-10(7-20)8-21-15/h2-5,8,12,14,25H,6H2,1H3,(H2,21,22,23,26)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.341 g/mol  logS: -3.13208  SlogP: 2.67818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390409  Sterimol/B1: 2.09714  Sterimol/B2: 2.75934  Sterimol/B3: 3.91855
  Sterimol/B4: 7.50493  Sterimol/L: 19.5937 
 
 Surface and Volume Properties
  Accessible surface: 595.847  Positive charged surface: 367.74  Negative charged surface: 228.108  Volume: 317.375
  Hydrophobic surface: 367.166  Hydrophilic surface: 228.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.