MMsINC Database Search


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MMsINC code: MMs02118458

Type: Neutral
Formula: C₁₃H₁₀F₃NO

SMILES:

FC(F)(F)C(=O)\C=C\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C13H10F3NO/c1-17-8-9(6-7-12(18)13(14,15)16)10-4-2-3-5-11(10)17/h2-8H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9818 kcal/mol

Physical Properties
Molecular Weight: 253.223 g/mol	logS: -3.46251	SlogP: 4.102	Reactive groups: 1

Topological Properties
Globularity: 0.0148462	Sterimol/B1: 2.17848	Sterimol/B2: 2.63192	Sterimol/B3: 2.64438
Sterimol/B4: 7.66134	Sterimol/L: 13.759

Surface and Volume Properties
Accessible surface: 449.252	Positive charged surface: 186.001	Negative charged surface: 257.411	Volume: 218.625
Hydrophobic surface: 288.315	Hydrophilic surface: 160.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.