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PUBCHEM-ZINC03941595

 MMsINC code: MMs03084907
Type: Neutral
Formula: C19H17FN4O3
SMILES:   Fc1ccc(C(=O)CC)c(O)c1C1CC1NC(=O)Nc1ncc(cc1)C#N
InChI:   InChI=1/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.368 g/mol  logS: -3.33385  SlogP: 3.06828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373995  Sterimol/B1: 2.5499  Sterimol/B2: 2.8083  Sterimol/B3: 4.44921
  Sterimol/B4: 7.09637  Sterimol/L: 20.5261 
 
 Surface and Volume Properties
  Accessible surface: 630.924  Positive charged surface: 403.866  Negative charged surface: 227.059  Volume: 337.875
  Hydrophobic surface: 389.244  Hydrophilic surface: 241.68
 
 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.