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PUBCHEM-ZINC05522821

 MMsINC code: MMs03296574
Type: Neutral
Formula: C17H14F3N5O
SMILES:   FC(F)(F)c1cc(NC(=O)C(Cc2ccccc2)c2[nH]nnn2)ccc1
InChI:   InChI=1/C17H14F3N5O/c18-17(19,20)12-7-4-8-13(10-12)21-16(26)14(15-22-24-25-23-15)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,21,26)(H,22,23,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.327 g/mol  logS: -3.95922  SlogP: 3.49497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443912  Sterimol/B1: 2.84974  Sterimol/B2: 3.57794  Sterimol/B3: 4.40463
  Sterimol/B4: 5.24181  Sterimol/L: 17.3631 
 
 Surface and Volume Properties
  Accessible surface: 566.297  Positive charged surface: 233.495  Negative charged surface: 303.201  Volume: 304.75
  Hydrophobic surface: 365.292  Hydrophilic surface: 201.005
 
 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


MMs03296575
PUBCHEM-ZINC05522821