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APOLLO-ZINC00161651

 MMsINC code: MMs00046317
Type: Tautomer
Formula: C12H13F3N4
SMILES:   FC(F)(F)c1cc2nnn(c2cc1)C1CCNCC1
InChI:   InChI=1/C12H13F3N4/c13-12(14,15)8-1-2-11-10(7-8)17-18-19(11)9-3-5-16-6-4-9/h1-2,7,9,16H,3-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.258 g/mol  logS: -2.42654  SlogP: 2.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919727  Sterimol/B1: 2.47898  Sterimol/B2: 3.62177  Sterimol/B3: 3.62633
  Sterimol/B4: 5.47832  Sterimol/L: 13.7118 
 
 Surface and Volume Properties
  Accessible surface: 449.435  Positive charged surface: 236.747  Negative charged surface: 212.688  Volume: 226.375
  Hydrophobic surface: 266.262  Hydrophilic surface: 183.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00046316
APOLLO-ZINC00161651