MMsINC Database Search


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MMsINC code: MMs00596029

Type: Neutral
Formula: C₁₃H₈F₃NO

SMILES:

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

InChI:

InChI=1/C13H8F3NO/c14-9-3-1-2-8(6-9)13(18)17-12-5-4-10(15)7-11(12)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7205 kcal/mol

Physical Properties
Molecular Weight: 251.207 g/mol	logS: -4.23981	SlogP: 3.3562	Reactive groups: 0

Topological Properties
Globularity: 0.0147383	Sterimol/B1: 2.17713	Sterimol/B2: 2.71889	Sterimol/B3: 2.87005
Sterimol/B4: 5.03659	Sterimol/L: 14.53

Surface and Volume Properties
Accessible surface: 432.357	Positive charged surface: 188.286	Negative charged surface: 244.072	Volume: 207.875
Hydrophobic surface: 399.216	Hydrophilic surface: 33.141

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.