MMsINC Database Search


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MMsINC code: MMs01672383

Type: Neutral
Formula: C₁₅H₉F₄N₃O₆

SMILES:

Fc1cc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c([N+](=O)[O-])
cc1

InChI:

InChI=1/C15H9F4N3O6/c16-8-1-4-12(22(26)27)13(5-8)28-7-14(23)20-11-3-2-9(21(24)25)6-10(11)15(17,18)19/h1-6H,7H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.834 kcal/mol

Physical Properties
Molecular Weight: 403.244 g/mol	logS: -6.36368	SlogP: 3.9899	Reactive groups: 0

Topological Properties
Globularity: 0.0149283	Sterimol/B1: 2.17454	Sterimol/B2: 3.44874	Sterimol/B3: 3.55368
Sterimol/B4: 6.28194	Sterimol/L: 17.8899

Surface and Volume Properties
Accessible surface: 567.749	Positive charged surface: 186.353	Negative charged surface: 381.396	Volume: 289.125
Hydrophobic surface: 288.722	Hydrophilic surface: 279.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.