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KEYORGANICS-ZINC04039904

 MMsINC code: MMs02118035
Type: Tautomer
Formula: C15H12ClF3N2
SMILES:   Clc1ccc(N\C(=N\C)\c2ccc(cc2)C(F)(F)F)cc1
InChI:   InChI=1/C15H12ClF3N2/c1-20-14(21-13-8-6-12(16)7-9-13)10-2-4-11(5-3-10)15(17,18)19/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.722 g/mol  logS: -5.24048  SlogP: 5.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039106  Sterimol/B1: 2.17185  Sterimol/B2: 2.27815  Sterimol/B3: 4.00298
  Sterimol/B4: 6.46224  Sterimol/L: 16.5707 
 
 Surface and Volume Properties
  Accessible surface: 517.757  Positive charged surface: 225.524  Negative charged surface: 292.233  Volume: 265.5
  Hydrophobic surface: 391.199  Hydrophilic surface: 126.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02118034
KEYORGANICS-ZINC04039904