MMsINC Database Search


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MMsINC code: MMs02313372

Type: Neutral
Formula: C₁₅H₈F₆N₂O₆

SMILES:

FC(F)(C(F)(F)C(F)(F)c1cc([N+](=O)[O-])c(O)cc1)c1cc([N+](=O)[
O-])c(O)cc1

InChI:

InChI=1/C15H8F6N2O6/c16-13(17,7-1-3-11(24)9(5-7)22(26)27)15(20,21)14(18,19)8-2-4-12(25)10(6-8)23(28)29/h1-6,24-25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.594 kcal/mol

Physical Properties
Molecular Weight: 426.225 g/mol	logS: -6.09292	SlogP: 5.4762	Reactive groups: 0

Topological Properties
Globularity: 0.0912464	Sterimol/B1: 3.13811	Sterimol/B2: 3.57506	Sterimol/B3: 3.76115
Sterimol/B4: 6.33734	Sterimol/L: 15.8511

Surface and Volume Properties
Accessible surface: 550.612	Positive charged surface: 183.983	Negative charged surface: 366.629	Volume: 292.125
Hydrophobic surface: 196.888	Hydrophilic surface: 353.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.