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PUBCHEM-ZINC00648870

 MMsINC code: MMs02720138
Type: Neutral
Formula: C15H9ClF5N5O
SMILES:   Clc1ccc(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C(F)F)cc1C(F)(F)F
InChI:   InChI=1/C15H9ClF5N5O/c1-6-4-10(11(17)18)26-14(22-6)24-12(25-26)13(27)23-7-2-3-9(16)8(5-7)15(19,20)21/h2-5,11H,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.714 g/mol  logS: -5.7831  SlogP: 5.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189769  Sterimol/B1: 2.22951  Sterimol/B2: 2.43459  Sterimol/B3: 3.63083
  Sterimol/B4: 7.0909  Sterimol/L: 17.6964 
 
 Surface and Volume Properties
  Accessible surface: 577.765  Positive charged surface: 222.535  Negative charged surface: 355.23  Volume: 300.625
  Hydrophobic surface: 287.481  Hydrophilic surface: 290.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.