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APOLLO-ZINC00161651

 MMsINC code: MMs00046316
Type: Neutral
Formula: C12H14F3N4+
SMILES:   FC(F)(F)c1cc2nnn(c2cc1)C1CC[NH2+]CC1
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.266 g/mol  logS: -2.40215  SlogP: 1.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866319  Sterimol/B1: 2.48017  Sterimol/B2: 3.62458  Sterimol/B3: 3.66091
  Sterimol/B4: 5.46507  Sterimol/L: 14.0984 
 
 Surface and Volume Properties
  Accessible surface: 459.927  Positive charged surface: 257.596  Negative charged surface: 202.331  Volume: 232.25
  Hydrophobic surface: 251.786  Hydrophilic surface: 208.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00046317
APOLLO-ZINC00161651