MMsINC Database Search


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MMsINC code: MMs00791033

Type: Neutral
Formula: C₁₆H₁₁F₆N₃O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCC(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C16H11F6N3O3/c17-15(18,19)9-2-1-3-11(6-9)24-14(26)8-23-12-5-4-10(16(20,21)22)7-13(12)25(27)28/h1-7,23H,8H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.47 kcal/mol

Physical Properties
Molecular Weight: 407.27 g/mol	logS: -6.0811	SlogP: 5.306	Reactive groups: 0

Topological Properties
Globularity: 0.0250129	Sterimol/B1: 2.84961	Sterimol/B2: 2.87001	Sterimol/B3: 4.28013
Sterimol/B4: 6.38237	Sterimol/L: 17.5163

Surface and Volume Properties
Accessible surface: 583.293	Positive charged surface: 193.796	Negative charged surface: 389.497	Volume: 300.125
Hydrophobic surface: 252.801	Hydrophilic surface: 330.492

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

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Ions/Tautomers related molecules: no related molecules available.