MMsINC Database Search


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MMsINC code: MMs02100503

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc(Oc2ccc(cc2)C(=O)C)c(nc1)C(=O)N

InChI:

InChI=1/C15H11F3N2O3/c1-8(21)9-2-4-11(5-3-9)23-12-6-10(15(16,17)18)7-20-13(12)14(19)22/h2-7H,1H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8795 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -3.68331	SlogP: 3.5057	Reactive groups: 0

Topological Properties
Globularity: 0.0746274	Sterimol/B1: 2.67172	Sterimol/B2: 4.42091	Sterimol/B3: 4.71044
Sterimol/B4: 5.67316	Sterimol/L: 14.5702

Surface and Volume Properties
Accessible surface: 512.098	Positive charged surface: 261.229	Negative charged surface: 250.869	Volume: 263.75
Hydrophobic surface: 249.102	Hydrophilic surface: 262.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.