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IBS-ZINC06662839

 MMsINC code: MMs01963245
Type: Neutral
Formula: C16H16FN3O
SMILES:   Fc1ccc(cc1)-c1c2n(nc1C)C(=O)C=C(N2)C(C)C
InChI:   InChI=1/C16H16FN3O/c1-9(2)13-8-14(21)20-16(18-13)15(10(3)19-20)11-4-6-12(17)7-5-11/h4-9,18H,1-3H3

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Potential Energy
Epot(MMFF94)=82.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.322 g/mol  logS: -4.37582  SlogP: 3.60322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122931  Sterimol/B1: 3.13757  Sterimol/B2: 3.28823  Sterimol/B3: 3.95386
  Sterimol/B4: 7.92533  Sterimol/L: 11.7019 
 
 Surface and Volume Properties
  Accessible surface: 511.9  Positive charged surface: 283.661  Negative charged surface: 228.239  Volume: 272.25
  Hydrophobic surface: 400.666  Hydrophilic surface: 111.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.