MMsINC Database Search


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MMsINC code: MMs01395367

Type: Neutral
Formula: C₁₅H₁₀F₃NO

SMILES:

Fc1cc(F)ccc1NC(=O)\C=C\c1cc(F)ccc1

InChI:

InChI=1/C15H10F3NO/c16-11-3-1-2-10(8-11)4-7-15(20)19-14-6-5-12(17)9-13(14)18/h1-9H,(H,19,20)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4326 kcal/mol

Physical Properties
Molecular Weight: 277.245 g/mol	logS: -4.74563	SlogP: 3.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0094047	Sterimol/B1: 2.28543	Sterimol/B2: 2.86921	Sterimol/B3: 2.87784
Sterimol/B4: 5.03779	Sterimol/L: 16.7662

Surface and Volume Properties
Accessible surface: 487.429	Positive charged surface: 215.273	Negative charged surface: 272.156	Volume: 239.125
Hydrophobic surface: 445.996	Hydrophilic surface: 41.433

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.