MMsINC Database Search


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MMsINC code: MMs02376580

Type: Neutral
Formula: C₁₅H₈F₃NO₂

SMILES:

FC(F)(F)c1nc2c(ccc3c2cccc3)c(c1)C(O)=O

InChI:

InChI=1/C15H8F3NO2/c16-15(17,18)12-7-11(14(20)21)10-6-5-8-3-1-2-4-9(8)13(10)19-12/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1927 kcal/mol

Physical Properties
Molecular Weight: 291.228 g/mol	logS: -5.03017	SlogP: 4.4165	Reactive groups: 0

Topological Properties
Globularity: 0.0108187	Sterimol/B1: 2.59696	Sterimol/B2: 2.67105	Sterimol/B3: 5.07984
Sterimol/B4: 5.23566	Sterimol/L: 12.8263

Surface and Volume Properties
Accessible surface: 457.217	Positive charged surface: 183.796	Negative charged surface: 256.815	Volume: 234.875
Hydrophobic surface: 252.285	Hydrophilic surface: 204.932

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

MMs02376581
NCID-ZINC01871914