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CHEMBLOCK-ZINC01429198

 MMsINC code: MMs00522783
Type: Neutral
Formula: C21H16FN3O
SMILES:   Fc1ccc(cc1)C(=O)Nc1nn(cc1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H16FN3O/c22-18-10-8-16(9-11-18)21(26)23-20-12-13-25(24-20)14-17-6-3-5-15-4-1-2-7-19(15)17/h1-13H,14H2,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=84.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.377 g/mol  logS: -5.93694  SlogP: 4.7424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789858  Sterimol/B1: 2.55188  Sterimol/B2: 3.30908  Sterimol/B3: 5.01335
  Sterimol/B4: 8.64818  Sterimol/L: 15.9111 
 
 Surface and Volume Properties
  Accessible surface: 599.541  Positive charged surface: 312.042  Negative charged surface: 278.119  Volume: 325.5
  Hydrophobic surface: 516.052  Hydrophilic surface: 83.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.