MMsINC Database Search


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MMsINC code: MMs00734430

Type: Neutral
Formula: C₂₁H₁₃F₄N₃O₂

SMILES:

Fc1c(C(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)c(F)c(F)c(OC)c1F

InChI:

InChI=1/C21H13F4N3O2/c1-30-19-17(24)15(22)14(16(23)18(19)25)21(29)26-11-8-6-10(7-9-11)20-27-12-4-2-3-5-13(12)28-20/h2-9H,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4345 kcal/mol

Physical Properties
Molecular Weight: 415.346 g/mol	logS: -7.69053	SlogP: 5.0472	Reactive groups: 0

Topological Properties
Globularity: 0.0177764	Sterimol/B1: 2.48478	Sterimol/B2: 3.47086	Sterimol/B3: 4.38659
Sterimol/B4: 4.41294	Sterimol/L: 22.0357

Surface and Volume Properties
Accessible surface: 645.378	Positive charged surface: 339.048	Negative charged surface: 306.33	Volume: 343.5
Hydrophobic surface: 560.738	Hydrophilic surface: 84.64

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.