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PUBCHEM-ZINC00416984

 MMsINC code: MMs02679644
Type: Neutral
Formula: C17H16FN5O
SMILES:   Fc1ccc(cc1)C(=O)Cn1nc(nn1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H16FN5O/c1-22(2)15-9-5-13(6-10-15)17-19-21-23(20-17)11-16(24)12-3-7-14(18)8-4-12/h3-10H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.347 g/mol  logS: -4.23677  SlogP: 2.6945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363834  Sterimol/B1: 3.3625  Sterimol/B2: 3.89248  Sterimol/B3: 4.09881
  Sterimol/B4: 4.45821  Sterimol/L: 19.7607 
 
 Surface and Volume Properties
  Accessible surface: 581.192  Positive charged surface: 347.443  Negative charged surface: 233.749  Volume: 302.625
  Hydrophobic surface: 487.951  Hydrophilic surface: 93.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.