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PUBCHEM-ZINC05520714

 MMsINC code: MMs03295980
Type: Neutral
Formula: C18H16F3N5O
SMILES:   FC(F)(F)c1cc(NC(=O)C(Cc2ccccc2C)c2[nH]nnn2)ccc1
InChI:   InChI=1/C18H16F3N5O/c1-11-5-2-3-6-12(11)9-15(16-23-25-26-24-16)17(27)22-14-8-4-7-13(10-14)18(19,20)21/h2-8,10,15H,9H2,1H3,(H,22,27)(H,23,24,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.354 g/mol  logS: -4.43314  SlogP: 3.80339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576331  Sterimol/B1: 2.11642  Sterimol/B2: 4.15213  Sterimol/B3: 4.37926
  Sterimol/B4: 5.75844  Sterimol/L: 16.4606 
 
 Surface and Volume Properties
  Accessible surface: 567.087  Positive charged surface: 238.132  Negative charged surface: 300.673  Volume: 316.625
  Hydrophobic surface: 374.976  Hydrophilic surface: 192.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03295981
PUBCHEM-ZINC05520714