MMsINC Database Search


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MMsINC code: MMs03533483

Type: Neutral
Formula: C₁₅H₁₁F₂N₃O₂

SMILES:

FC(F)Oc1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11F2N3O2/c16-14(17)22-10-5-3-4-9(8-10)13(21)20-15-18-11-6-1-2-7-12(11)19-15/h1-8,14H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3359 kcal/mol

Physical Properties
Molecular Weight: 303.268 g/mol	logS: -4.51056	SlogP: 3.8365	Reactive groups: 0

Topological Properties
Globularity: 0.00392053	Sterimol/B1: 2.63829	Sterimol/B2: 2.63884	Sterimol/B3: 2.99999
Sterimol/B4: 5.37448	Sterimol/L: 17.4476

Surface and Volume Properties
Accessible surface: 514.707	Positive charged surface: 260.122	Negative charged surface: 254.585	Volume: 255.5
Hydrophobic surface: 328.315	Hydrophilic surface: 186.392

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.