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IBS-ZINC02217497

 MMsINC code: MMs01806054
Type: Neutral
Formula: C23H16FN5O
SMILES:   Fc1ccc(cc1)C(=O)NCc1n2N=C(c3c(-c2nn1)cccc3)c1ccccc1
InChI:   InChI=1/C23H16FN5O/c24-17-12-10-16(11-13-17)23(30)25-14-20-26-27-22-19-9-5-4-8-18(19)21(28-29(20)22)15-6-2-1-3-7-15/h1-13H,14H2,(H,25,30)

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Potential Energy
Epot(MMFF94)=110.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.413 g/mol  logS: -7.03222  SlogP: 3.8947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964746  Sterimol/B1: 2.52619  Sterimol/B2: 4.0695  Sterimol/B3: 4.74171
  Sterimol/B4: 9.99509  Sterimol/L: 16.8652 
 
 Surface and Volume Properties
  Accessible surface: 658.243  Positive charged surface: 335.795  Negative charged surface: 322.448  Volume: 362.625
  Hydrophobic surface: 556.143  Hydrophilic surface: 102.1
 
 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.