MMsINC Database Search


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MMsINC code: MMs02927944

Type: Neutral
Formula: C₁₁H₇F₄N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)c1n(ncc1)C(F)F

InChI:

InChI=1/C11H7F4N3O/c12-6-1-2-8(7(13)5-6)17-10(19)9-3-4-16-18(9)11(14)15/h1-5,11H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8188 kcal/mol

Physical Properties
Molecular Weight: 273.189 g/mol	logS: -2.51167	SlogP: 2.9042	Reactive groups: 0

Topological Properties
Globularity: 0.0205856	Sterimol/B1: 2.14143	Sterimol/B2: 2.53665	Sterimol/B3: 3.21626
Sterimol/B4: 5.38477	Sterimol/L: 13.2643

Surface and Volume Properties
Accessible surface: 433.486	Positive charged surface: 200.797	Negative charged surface: 232.689	Volume: 208.625
Hydrophobic surface: 308.822	Hydrophilic surface: 124.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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.