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KEYORGANICS-ZINC01383353

 MMsINC code: MMs02094625
Type: Tautomer
Formula: C16H13ClF3N3
SMILES:   Clc1ncc(cc1)-c1nc2cc(ccc2n1C(C)C)C(F)(F)F
InChI:   InChI=1/C16H13ClF3N3/c1-9(2)23-13-5-4-11(16(18,19)20)7-12(13)22-15(23)10-3-6-14(17)21-8-10/h3-9H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.748 g/mol  logS: -5.88263  SlogP: 5.7584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494243  Sterimol/B1: 2.4606  Sterimol/B2: 2.82491  Sterimol/B3: 3.62229
  Sterimol/B4: 7.39296  Sterimol/L: 16.2849 
 
 Surface and Volume Properties
  Accessible surface: 520.092  Positive charged surface: 208.404  Negative charged surface: 311.689  Volume: 281.375
  Hydrophobic surface: 341.303  Hydrophilic surface: 178.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02094624
KEYORGANICS-ZINC01383353