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KEYORGANICS-ZINC03133144

 MMsINC code: MMs02113299
Type: Neutral
Formula: C13H10ClF3N5+
SMILES:   Clc1cc(cnc1-n1cc([nH+]c1C)-c1[nH]ncc1)C(F)(F)F
InChI:   InChI=1/C13H9ClF3N5/c1-7-20-11(10-2-3-19-21-10)6-22(7)12-9(14)4-8(5-18-12)13(15,16)17/h2-6H,1H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.705 g/mol  logS: -3.31885  SlogP: 3.36862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233619  Sterimol/B1: 2.20955  Sterimol/B2: 3.00974  Sterimol/B3: 3.44305
  Sterimol/B4: 7.26857  Sterimol/L: 16.1145 
 
 Surface and Volume Properties
  Accessible surface: 511.485  Positive charged surface: 256.899  Negative charged surface: 254.586  Volume: 262.25
  Hydrophobic surface: 300.325  Hydrophilic surface: 211.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02113300
KEYORGANICS-ZINC03133144