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KEYORGANICS-ZINC03104291

 MMsINC code: MMs02112126
Type: Neutral
Formula: C16H12ClF6N4+
SMILES:   Clc1cc(c[nH+]c1NCCn1c2c(nc1)cc(cc2)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C16H11ClF6N4/c17-11-5-10(16(21,22)23)7-25-14(11)24-3-4-27-8-26-12-6-9(15(18,19)20)1-2-13(12)27/h1-2,5-8H,3-4H2,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.741 g/mol  logS: -5.16551  SlogP: 5.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704469  Sterimol/B1: 3.33447  Sterimol/B2: 3.57251  Sterimol/B3: 4.72402
  Sterimol/B4: 5.4811  Sterimol/L: 18.2874 
 
 Surface and Volume Properties
  Accessible surface: 591.536  Positive charged surface: 240.957  Negative charged surface: 350.579  Volume: 309.25
  Hydrophobic surface: 308.622  Hydrophilic surface: 282.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02112127
KEYORGANICS-ZINC03104291