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ASINEX-ZINC00804046

 MMsINC code: MMs00171659
Type: Neutral
Formula: C20H15FN4O2
SMILES:   Fc1ccc(cc1Oc1ccccc1)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C20H15FN4O2/c1-11-17-18(14(10-22)19(23)27-20(17)25-24-11)12-7-8-15(21)16(9-12)26-13-5-3-2-4-6-13/h2-9,18H,23H2,1H3,(H,24,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=91.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.364 g/mol  logS: -5.42583  SlogP: 3.8677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251986  Sterimol/B1: 2.5196  Sterimol/B2: 3.85847  Sterimol/B3: 5.73554
  Sterimol/B4: 8.23952  Sterimol/L: 13.4861 
 
 Surface and Volume Properties
  Accessible surface: 574.349  Positive charged surface: 312.84  Negative charged surface: 261.509  Volume: 327.5
  Hydrophobic surface: 397.239  Hydrophilic surface: 177.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.