MMsINC Database Search


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MMsINC code: MMs00291420

Type: Neutral
Formula: C₁₃H₇F₅N₂O

SMILES:

Fc1c(C(=O)Nc2nc(ccc2)C)c(F)c(F)c(F)c1F

InChI:

InChI=1/C13H7F5N2O/c1-5-3-2-4-6(19-5)20-13(21)7-8(14)10(16)12(18)11(17)9(7)15/h2-4H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0183 kcal/mol

Physical Properties
Molecular Weight: 302.202 g/mol	logS: -4.19628	SlogP: 3.33782	Reactive groups: 0

Topological Properties
Globularity: 0.0865608	Sterimol/B1: 2.17954	Sterimol/B2: 3.87223	Sterimol/B3: 3.951
Sterimol/B4: 6.27672	Sterimol/L: 14.4847

Surface and Volume Properties
Accessible surface: 473.415	Positive charged surface: 209.042	Negative charged surface: 264.373	Volume: 227.75
Hydrophobic surface: 422.041	Hydrophilic surface: 51.374

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.