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APOLLO-ZINC02243385

 MMsINC code: MMs00051268
Type: Tautomer
Formula: C14H13ClF3N3
SMILES:   Clc1c2nc(cc(N3CCNCC3)c2ccc1)C(F)(F)F
InChI:   InChI=1/C14H13ClF3N3/c15-10-3-1-2-9-11(21-6-4-19-5-7-21)8-12(14(16,17)18)20-13(9)10/h1-3,8,19H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.726 g/mol  logS: -3.76037  SlogP: 3.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127498  Sterimol/B1: 2.55053  Sterimol/B2: 3.56096  Sterimol/B3: 3.61522
  Sterimol/B4: 8.57955  Sterimol/L: 13.56 
 
 Surface and Volume Properties
  Accessible surface: 494.439  Positive charged surface: 258.855  Negative charged surface: 231.125  Volume: 261.75
  Hydrophobic surface: 335.075  Hydrophilic surface: 159.364
 
 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:


MMs00051267
APOLLO-ZINC02243385