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APOLLO-ZINC02506861

 MMsINC code: MMs00052333
Type: Tautomer
Formula: C15H15ClF3N3
SMILES:   Clc1c2nc(cc(N3CCCNCC3)c2ccc1)C(F)(F)F
InChI:   InChI=1/C15H15ClF3N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.753 g/mol  logS: -3.96214  SlogP: 4.0182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12461  Sterimol/B1: 2.54117  Sterimol/B2: 3.66197  Sterimol/B3: 4.09886
  Sterimol/B4: 8.56902  Sterimol/L: 13.9108 
 
 Surface and Volume Properties
  Accessible surface: 511.763  Positive charged surface: 266.364  Negative charged surface: 241.504  Volume: 274.5
  Hydrophobic surface: 351.052  Hydrophilic surface: 160.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00052332
APOLLO-ZINC02506861