MMsINC Database Search


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MMsINC code: MMs00277324

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O₅

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c
cc1

InChI:

InChI=1/C15H10F3N3O5/c1-8-12(20(23)24)5-9(6-13(8)21(25)26)14(22)19-11-4-2-3-10(7-11)15(16,17)18/h2-7H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.441 kcal/mol

Physical Properties
Molecular Weight: 369.255 g/mol	logS: -6.15235	SlogP: 4.39402	Reactive groups: 0

Topological Properties
Globularity: 0.0230574	Sterimol/B1: 2.90581	Sterimol/B2: 3.42545	Sterimol/B3: 4.62099
Sterimol/B4: 5.69246	Sterimol/L: 16.0322

Surface and Volume Properties
Accessible surface: 543.103	Positive charged surface: 179.219	Negative charged surface: 363.884	Volume: 279.625
Hydrophobic surface: 261.597	Hydrophilic surface: 281.506

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.