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APOLLO-ZINC02555693

 MMsINC code: MMs00053166
Type: Tautomer
Formula: C15H16Cl2F3N3+2
SMILES:   Clc1cc(c[nH+]c1NCC[NH2+]Cc1ccc(Cl)cc1)C(F)(F)F
InChI:   InChI=1/C15H14Cl2F3N3/c16-12-3-1-10(2-4-12)8-21-5-6-22-14-13(17)7-11(9-23-14)15(18,19)20/h1-4,7,9,21H,5-6,8H2,(H,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.214 g/mol  logS: -4.24565  SlogP: 3.5797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387633  Sterimol/B1: 2.44001  Sterimol/B2: 4.3233  Sterimol/B3: 4.86427
  Sterimol/B4: 5.10012  Sterimol/L: 19.5531 
 
 Surface and Volume Properties
  Accessible surface: 601.783  Positive charged surface: 286.252  Negative charged surface: 315.531  Volume: 306.75
  Hydrophobic surface: 415.867  Hydrophilic surface: 185.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00053165
APOLLO-ZINC02555693