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CHEMBLOCK-ZINC00091226

 MMsINC code: MMs00496269
Type: Neutral
Formula: C18H12FN5O
SMILES:   Fc1cc(ccc1)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ncccc1
InChI:   InChI=1/C18H12FN5O/c19-11-5-3-4-10(8-11)14-12(9-20)17(21)25-18-15(14)16(23-24-18)13-6-1-2-7-22-13/h1-8,14H,21H2,(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=84.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.326 g/mol  logS: -4.43557  SlogP: 2.82898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204215  Sterimol/B1: 3.64051  Sterimol/B2: 4.58358  Sterimol/B3: 4.76508
  Sterimol/B4: 7.36105  Sterimol/L: 13.2688 
 
 Surface and Volume Properties
  Accessible surface: 520.559  Positive charged surface: 285.066  Negative charged surface: 235.493  Volume: 293.125
  Hydrophobic surface: 332.548  Hydrophilic surface: 188.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.