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MAYBRIDGE-ZINC04299392

 MMsINC code: MMs02163147
Type: Tautomer
Formula: C16H15ClF4N4
SMILES:   Clc1cccc(F)c1CN1CCN(CC1)c1nc(ccn1)C(F)(F)F
InChI:   InChI=1/C16H15ClF4N4/c17-12-2-1-3-13(18)11(12)10-24-6-8-25(9-7-24)15-22-5-4-14(23-15)16(19,20)21/h1-5H,6-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.769 g/mol  logS: -4.87026  SlogP: 4.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819066  Sterimol/B1: 2.93405  Sterimol/B2: 3.07234  Sterimol/B3: 4.49971
  Sterimol/B4: 6.14001  Sterimol/L: 15.2128 
 
 Surface and Volume Properties
  Accessible surface: 567.233  Positive charged surface: 305.395  Negative charged surface: 261.838  Volume: 302.5
  Hydrophobic surface: 425.272  Hydrophilic surface: 141.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02163146
MAYBRIDGE-ZINC04299392