MMsINC Database Search


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MMsINC code: MMs02552765

Type: Tautomer
Formula: C₁₂H₁₁F₆N

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1NCCC1

InChI:

InChI=1/C12H11F6N/c13-11(14,15)8-4-7(10-2-1-3-19-10)5-9(6-8)12(16,17)18/h4-6,10,19H,1-3H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1669 kcal/mol

Physical Properties
Molecular Weight: 283.215 g/mol	logS: -3.79086	SlogP: 4.8672	Reactive groups: 0

Topological Properties
Globularity: 0.100882	Sterimol/B1: 3.09016	Sterimol/B2: 3.26652	Sterimol/B3: 3.42837
Sterimol/B4: 6.39911	Sterimol/L: 11.6963

Surface and Volume Properties
Accessible surface: 442.157	Positive charged surface: 176.799	Negative charged surface: 265.357	Volume: 216.25
Hydrophobic surface: 213.7	Hydrophilic surface: 228.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02552764
OAKWOOD-ZINC04299180