MMsINC Database Search


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MMsINC code: MMs02115822

Type: Tautomer
Formula: C₁₄H₁₃F₃N₂O

SMILES:

FC(F)(F)C(=O)\C=C/NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H13F3N2O/c15-14(16,17)13(20)6-8-18-7-5-10-9-19-12-4-2-1-3-11(10)12/h1-4,6,8-9,18-19H,5,7H2/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9349 kcal/mol

Physical Properties
Molecular Weight: 282.265 g/mol	logS: -3.16366	SlogP: 3.36497	Reactive groups: 1

Topological Properties
Globularity: 0.0502753	Sterimol/B1: 2.55629	Sterimol/B2: 3.06356	Sterimol/B3: 4.03449
Sterimol/B4: 6.66197	Sterimol/L: 15.9342

Surface and Volume Properties
Accessible surface: 506.513	Positive charged surface: 241.442	Negative charged surface: 260.268	Volume: 246.75
Hydrophobic surface: 309.853	Hydrophilic surface: 196.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02115821
KEYORGANICS-ZINC04003130