MMsINC Database Search


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MMsINC code: MMs03938697

Type: Ionized
Formula: C₁₃H₇F₃N₃O₄-

SMILES:

FC(F)(F)c1cc(Nc2ncc([N+](=O)[O-])cc2C(=O)[O-])ccc1

InChI:

InChI=1/C13H8F3N3O4/c14-13(15,16)7-2-1-3-8(4-7)18-11-10(12(20)21)5-9(6-17-11)19(22)23/h1-6H,(H,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6255 kcal/mol

Physical Properties
Molecular Weight: 326.21 g/mol	logS: -4.13495	SlogP: 2.4272	Reactive groups: 0

Topological Properties
Globularity: 0.00614903	Sterimol/B1: 2.5681	Sterimol/B2: 2.56992	Sterimol/B3: 2.59454
Sterimol/B4: 7.45236	Sterimol/L: 15.3471

Surface and Volume Properties
Accessible surface: 487.306	Positive charged surface: 166.052	Negative charged surface: 321.253	Volume: 244
Hydrophobic surface: 208.89	Hydrophilic surface: 278.416

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

search links for this molecule:

Parent related molecule:

MMs03938696
SPECS-ZINC04457438