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APOLLO-ZINC00170719

 MMsINC code: MMs00048496
Type: Ionized
Formula: C15H17F3N3+
SMILES:   FC(F)(F)c1nc2c(cc(cc2)C)c(N2CC[NH2+]CC2)c1
InChI:   InChI=1/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.316 g/mol  logS: -3.47561  SlogP: 2.25692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122865  Sterimol/B1: 2.18183  Sterimol/B2: 3.17465  Sterimol/B3: 3.65359
  Sterimol/B4: 10.005  Sterimol/L: 11.9888 
 
 Surface and Volume Properties
  Accessible surface: 498.938  Positive charged surface: 311.96  Negative charged surface: 183.476  Volume: 266.5
  Hydrophobic surface: 311.307  Hydrophilic surface: 187.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00048494
APOLLO-ZINC00170719