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PUBCHEM-ZINC00329751

 MMsINC code: MMs02656254
Type: Neutral
Formula: C18H19FN4O2
SMILES:   Fc1ccccc1NC(=O)CCN(C(=O)c1ncc(nc1)C)C1CC1
InChI:   InChI=1/C18H19FN4O2/c1-12-10-21-16(11-20-12)18(25)23(13-6-7-13)9-8-17(24)22-15-5-3-2-4-14(15)19/h2-5,10-11,13H,6-9H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=143.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.374 g/mol  logS: -2.10076  SlogP: 2.55752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815729  Sterimol/B1: 2.21389  Sterimol/B2: 3.40254  Sterimol/B3: 4.34501
  Sterimol/B4: 9.86433  Sterimol/L: 15.3121 
 
 Surface and Volume Properties
  Accessible surface: 595.731  Positive charged surface: 388.795  Negative charged surface: 206.936  Volume: 322.375
  Hydrophobic surface: 486.243  Hydrophilic surface: 109.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.