MMsINC Database Search


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MMsINC code: MMs02026283

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O₆

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1[N+](=O)[O-]

InChI:

InChI=1/C15H10F3N3O6/c16-15(17,18)10-7-9(5-6-11(10)20(23)24)19-14(22)8-27-13-4-2-1-3-12(13)21(25)26/h1-7H,8H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.945 kcal/mol

Physical Properties
Molecular Weight: 385.254 g/mol	logS: -6.0687	SlogP: 3.8508	Reactive groups: 0

Topological Properties
Globularity: 0.0178951	Sterimol/B1: 2.88753	Sterimol/B2: 3.29268	Sterimol/B3: 3.47945
Sterimol/B4: 5.72617	Sterimol/L: 17.8365

Surface and Volume Properties
Accessible surface: 566.172	Positive charged surface: 216.72	Negative charged surface: 349.452	Volume: 289.875
Hydrophobic surface: 290.72	Hydrophilic surface: 275.452

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.