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MAYBRIDGE-ZINC04382369

 MMsINC code: MMs02173126
Type: Neutral
Formula: C18H17ClF3N6+
SMILES:   Clc1c(nc(nc1NCCNc1[nH+]cc(cc1)C(F)(F)F)-c1ncccc1)C
InChI:   InChI=1/C18H16ClF3N6/c1-11-15(19)17(28-16(27-11)13-4-2-3-7-23-13)25-9-8-24-14-6-5-12(10-26-14)18(20,21)22/h2-7,10H,8-9H2,1H3,(H,24,26)(H,25,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.823 g/mol  logS: -4.51554  SlogP: 4.16882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00633229  Sterimol/B1: 2.38018  Sterimol/B2: 2.57266  Sterimol/B3: 2.76871
  Sterimol/B4: 9.80565  Sterimol/L: 19.4231 
 
 Surface and Volume Properties
  Accessible surface: 665.894  Positive charged surface: 382.216  Negative charged surface: 283.678  Volume: 350.5
  Hydrophobic surface: 441.088  Hydrophilic surface: 224.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02173127
MAYBRIDGE-ZINC04382369