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ASINEX-ZINC00893684

 MMsINC code: MMs00210691
Type: Neutral
Formula: C21H16FN3O2
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)c2ccccc2)C1
InChI:   InChI=1/C21H16FN3O2/c22-16-8-6-13(7-9-16)15-10-18-17(19(26)11-15)12-23-21(24-18)25-20(27)14-4-2-1-3-5-14/h1-9,12,15H,10-11H2,(H,23,24,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.376 g/mol  logS: -5.382  SlogP: 3.78067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291848  Sterimol/B1: 3.2776  Sterimol/B2: 3.71606  Sterimol/B3: 3.77405
  Sterimol/B4: 6.99526  Sterimol/L: 19.4618 
 
 Surface and Volume Properties
  Accessible surface: 603.281  Positive charged surface: 341.413  Negative charged surface: 261.868  Volume: 327.5
  Hydrophobic surface: 493.026  Hydrophilic surface: 110.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.