MMsINC Database Search


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MMsINC code: MMs00739022

Type: Neutral
Formula: C₁₆H₅F₆NO₃

SMILES:

Fc1c(F)c(F)c2N(C=C(C(O)=O)C(=O)c2c1F)c1cc(F)c(F)cc1

InChI:

InChI=1/C16H5F6NO3/c17-7-2-1-5(3-8(7)18)23-4-6(16(25)26)15(24)9-10(19)11(20)12(21)13(22)14(9)23/h1-4H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.419 kcal/mol

Physical Properties
Molecular Weight: 373.208 g/mol	logS: -5.63778	SlogP: 3.8241	Reactive groups: 1

Topological Properties
Globularity: 0.10479	Sterimol/B1: 2.42946	Sterimol/B2: 5.05581	Sterimol/B3: 5.0788
Sterimol/B4: 6.61925	Sterimol/L: 12.9735

Surface and Volume Properties
Accessible surface: 490.702	Positive charged surface: 207.119	Negative charged surface: 283.583	Volume: 262.5
Hydrophobic surface: 364.725	Hydrophilic surface: 125.977

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00739023
CHEMBRIDGE-ZINC02901079