MMsINC Database Search


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MMsINC code: MMs00520190

Type: Neutral
Formula: C₁₅H₉F₄N₃O

SMILES:

Fc1c(F)c(cc(F)c1F)C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H9F4N3O/c16-8-5-7(12(17)14(19)13(8)18)15(23)20-6-11-21-9-3-1-2-4-10(9)22-11/h1-5H,6H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4043 kcal/mol

Physical Properties
Molecular Weight: 323.249 g/mol	logS: -4.73035	SlogP: 3.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0554682	Sterimol/B1: 3.20991	Sterimol/B2: 3.92418	Sterimol/B3: 4.616
Sterimol/B4: 5.0729	Sterimol/L: 16.2536

Surface and Volume Properties
Accessible surface: 522.123	Positive charged surface: 249.596	Negative charged surface: 272.527	Volume: 255.625
Hydrophobic surface: 426.087	Hydrophilic surface: 96.036

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.