MMsINC Database Search


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MMsINC code: MMs00044335

Type: Neutral
Formula: C₁₀H₅F₃N₂O₂

SMILES:

FC(F)(F)c1nc2c(cc1C(O)=O)cncc2

InChI:

InChI=1/C10H5F3N2O2/c11-10(12,13)8-6(9(16)17)3-5-4-14-2-1-7(5)15-8/h1-4H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9797 kcal/mol

Physical Properties
Molecular Weight: 242.156 g/mol	logS: -1.89415	SlogP: 2.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0181451	Sterimol/B1: 2.57465	Sterimol/B2: 2.69233	Sterimol/B3: 3.60452
Sterimol/B4: 5.29262	Sterimol/L: 11.4494

Surface and Volume Properties
Accessible surface: 373.327	Positive charged surface: 193.272	Negative charged surface: 174.52	Volume: 180
Hydrophobic surface: 171.373	Hydrophilic surface: 201.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00044336
APOLLO-ZINC00154211