MMsINC Database Search


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MMsINC code: MMs03217247

Type: Ionized
Formula: C₁₅H₁₁F₃N₃O₃-

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(=O)NCC(=O)[O-])ccc1

InChI:

InChI=1/C15H12F3N3O3/c16-15(17,18)9-3-1-4-10(7-9)21-13-11(5-2-6-19-13)14(24)20-8-12(22)23/h1-7H,8H2,(H,19,21)(H,20,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2281 kcal/mol

Physical Properties
Molecular Weight: 338.265 g/mol	logS: -3.51729	SlogP: 1.6352	Reactive groups: 0

Topological Properties
Globularity: 0.0241276	Sterimol/B1: 2.097	Sterimol/B2: 3.64154	Sterimol/B3: 4.67765
Sterimol/B4: 6.58932	Sterimol/L: 15.0548

Surface and Volume Properties
Accessible surface: 538.378	Positive charged surface: 251.175	Negative charged surface: 287.203	Volume: 275.25
Hydrophobic surface: 293.428	Hydrophilic surface: 244.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03217246
PUBCHEM-ZINC05161786