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CHEMBLOCK-ZINC00091451

 MMsINC code: MMs00496294
Type: Neutral
Formula: C18H12FN5O
SMILES:   Fc1ccccc1C1c2c(OC(N)=C1C#N)[nH]nc2-c1ncccc1
InChI:   InChI=1/C18H12FN5O/c19-12-6-2-1-5-10(12)14-11(9-20)17(21)25-18-15(14)16(23-24-18)13-7-3-4-8-22-13/h1-8,14H,21H2,(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=82.7115 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: 0.202942  Sterimol/B1: 2.41959  Sterimol/B2: 3.3314  Sterimol/B3: 6.71105
  Sterimol/B4: 7.66261  Sterimol/L: 13.2771 
 
 Surface and Volume Properties
  Accessible surface: 515.782  Positive charged surface: 284.372  Negative charged surface: 231.41  Volume: 293.25
  Hydrophobic surface: 328.854  Hydrophilic surface: 186.928
 
 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.