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IBS-ZINC00525772

 MMsINC code: MMs01746335
Type: Neutral
Formula: C18H15FN4O
SMILES:   Fc1ccccc1C1n2ncnc2NC(=C1)c1ccc(OC)cc1
InChI:   InChI=1/C18H15FN4O/c1-24-13-8-6-12(7-9-13)16-10-17(14-4-2-3-5-15(14)19)23-18(22-16)20-11-21-23/h2-11,17H,1H3,(H,20,21,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=88.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.343 g/mol  logS: -4.87696  SlogP: 3.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929967  Sterimol/B1: 3.51633  Sterimol/B2: 3.61409  Sterimol/B3: 4.54098
  Sterimol/B4: 7.01259  Sterimol/L: 15.1634 
 
 Surface and Volume Properties
  Accessible surface: 551.103  Positive charged surface: 341.094  Negative charged surface: 210.009  Volume: 298.75
  Hydrophobic surface: 435.201  Hydrophilic surface: 115.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.