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IFLAB-ZINC05143434

 MMsINC code: MMs02070175
Type: Neutral
Formula: C19H14FN5O3
SMILES:   Fc1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1ccccc1OC
InChI:   InChI=1/C19H14FN5O3/c1-28-13-9-5-2-6-10(13)17-22-14(16(21)26)15-18(24-17)25(19(27)23-15)12-8-4-3-7-11(12)20/h2-9H,1H3,(H2,21,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=113.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.351 g/mol  logS: -5.9746  SlogP: 3.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495423  Sterimol/B1: 3.63289  Sterimol/B2: 3.85905  Sterimol/B3: 6.13702
  Sterimol/B4: 6.34447  Sterimol/L: 14.8737 
 
 Surface and Volume Properties
  Accessible surface: 587.507  Positive charged surface: 343.519  Negative charged surface: 238.453  Volume: 325.75
  Hydrophobic surface: 412.085  Hydrophilic surface: 175.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.