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PUBCHEM-ZINC05519770

 MMsINC code: MMs03295773
Type: Neutral
Formula: C18H16F3N5O
SMILES:   FC(F)(F)c1cc(NC(=O)C(Cc2cc(ccc2)C)c2[nH]nnn2)ccc1
InChI:   InChI=1/C18H16F3N5O/c1-11-4-2-5-12(8-11)9-15(16-23-25-26-24-16)17(27)22-14-7-3-6-13(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)=85.4389 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: 0.0540014  Sterimol/B1: 2.16603  Sterimol/B2: 2.59639  Sterimol/B3: 4.55495
  Sterimol/B4: 8.15394  Sterimol/L: 16.4803 
 
 Surface and Volume Properties
  Accessible surface: 594.848  Positive charged surface: 261.918  Negative charged surface: 301.787  Volume: 318.375
  Hydrophobic surface: 398.247  Hydrophilic surface: 196.601
 
 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


MMs03295774
PUBCHEM-ZINC05519770