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IBS-ZINC00521441

 MMsINC code: MMs01745037
Type: Neutral
Formula: C17H13FN4OS
SMILES:   S\1C=2N(CN(CN=2)c2ccc(F)cc2)C(=O)/C/1=C/c1ncccc1
InChI:   InChI=1/C17H13FN4OS/c18-12-4-6-14(7-5-12)21-10-20-17-22(11-21)16(23)15(24-17)9-13-3-1-2-8-19-13/h1-9H,10-11H2/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -3.55079  SlogP: 2.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118724  Sterimol/B1: 2.52358  Sterimol/B2: 3.35643  Sterimol/B3: 3.66576
  Sterimol/B4: 4.54498  Sterimol/L: 18.7276 
 
 Surface and Volume Properties
  Accessible surface: 553.052  Positive charged surface: 305.802  Negative charged surface: 247.25  Volume: 299.125
  Hydrophobic surface: 427.807  Hydrophilic surface: 125.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.