MMsINC Database Search


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MMsINC code: MMs01289214

Type: Neutral
Formula: C₁₆H₁₀F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C16H10F3NO/c17-16(18,19)11-5-3-4-10(8-11)9-13-12-6-1-2-7-14(12)20-15(13)21/h1-9H,(H,20,21)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7088 kcal/mol

Physical Properties
Molecular Weight: 289.256 g/mol	logS: -5.04923	SlogP: 4.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0443243	Sterimol/B1: 3.01684	Sterimol/B2: 3.41529	Sterimol/B3: 3.43789
Sterimol/B4: 5.2983	Sterimol/L: 14.3701

Surface and Volume Properties
Accessible surface: 474.527	Positive charged surface: 214.18	Negative charged surface: 260.348	Volume: 245.375
Hydrophobic surface: 321.143	Hydrophilic surface: 153.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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.