MMsINC Database Search


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MMsINC code: MMs01591105

Type: Neutral
Formula: C₁₅H₁₀F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C15H10F3NO/c16-15(17,18)13-6-3-11(4-7-13)5-8-14(20)12-2-1-9-19-10-12/h1-10H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9201 kcal/mol

Physical Properties
Molecular Weight: 277.245 g/mol	logS: -3.76192	SlogP: 4.308	Reactive groups: 1

Topological Properties
Globularity: 0.00539676	Sterimol/B1: 2.15572	Sterimol/B2: 2.81526	Sterimol/B3: 3.71975
Sterimol/B4: 4.21575	Sterimol/L: 16.1281

Surface and Volume Properties
Accessible surface: 482.758	Positive charged surface: 214.083	Negative charged surface: 268.674	Volume: 240
Hydrophobic surface: 328.801	Hydrophilic surface: 153.957

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

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Ions/Tautomers related molecules: no related molecules available.