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CHEMBRIDGE-ZINC00211944

 MMsINC code: MMs00596114
Type: Neutral
Formula: C18H16FN3O
SMILES:   Fc1cc(ccc1)C1c2c(OC(N)=C1C#N)cc(N(C)C)cc2
InChI:   InChI=1/C18H16FN3O/c1-22(2)13-6-7-14-16(9-13)23-18(21)15(10-20)17(14)11-4-3-5-12(19)8-11/h3-9,17H,21H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=80.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.344 g/mol  logS: -4.50984  SlogP: 3.10988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146371  Sterimol/B1: 3.20351  Sterimol/B2: 3.29011  Sterimol/B3: 5.25555
  Sterimol/B4: 7.28185  Sterimol/L: 13.3633 
 
 Surface and Volume Properties
  Accessible surface: 539.017  Positive charged surface: 343.38  Negative charged surface: 195.637  Volume: 293.625
  Hydrophobic surface: 418.222  Hydrophilic surface: 120.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.