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NCID-ZINC01608440

 MMsINC code: MMs02259907
Type: Neutral
Formula: C15H8Cl2F3N3O
SMILES:   Clc1cc(Cl)ccc1-c1oc(nn1)Nc1ccccc1C(F)(F)F
InChI:   InChI=1/C15H8Cl2F3N3O/c16-8-5-6-9(11(17)7-8)13-22-23-14(24-13)21-12-4-2-1-3-10(12)15(18,19)20/h1-7H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.149 g/mol  logS: -8.0991  SlogP: 6.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573502  Sterimol/B1: 2.42904  Sterimol/B2: 2.84194  Sterimol/B3: 3.19961
  Sterimol/B4: 6.06579  Sterimol/L: 17.3566 
 
 Surface and Volume Properties
  Accessible surface: 542  Positive charged surface: 176.563  Negative charged surface: 365.438  Volume: 282.875
  Hydrophobic surface: 385.329  Hydrophilic surface: 156.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.