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IBS-ZINC06662465

 MMsINC code: MMs01962828
Type: Neutral
Formula: C16H14FN3O
SMILES:   Fc1ccc(cc1)-c1c2n(nc1C)C(=O)C=1CCCC=1N2
InChI:   InChI=1/C16H14FN3O/c1-9-14(10-5-7-11(17)8-6-10)15-18-13-4-2-3-12(13)16(21)20(15)19-9/h5-8,18H,2-4H2,1H3

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Potential Energy
Epot(MMFF94)=87.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.306 g/mol  logS: -4.08896  SlogP: 3.50132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699269  Sterimol/B1: 2.46573  Sterimol/B2: 3.20344  Sterimol/B3: 3.65307
  Sterimol/B4: 7.42308  Sterimol/L: 13.7199 
 
 Surface and Volume Properties
  Accessible surface: 496.929  Positive charged surface: 286.642  Negative charged surface: 210.287  Volume: 261.375
  Hydrophobic surface: 421.238  Hydrophilic surface: 75.691
 
 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.