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MMsINC code: MMs02290093

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(O)=O)cnc2cc1

InChI:

InChI=1/C16H10F3N3O2/c17-16(18,19)10-3-6-12-13(7-10)22-14(8-20-12)21-11-4-1-9(2-5-11)15(23)24/h1-8H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.923 kcal/mol

Physical Properties
Molecular Weight: 333.269 g/mol	logS: -3.64161	SlogP: 4.4019	Reactive groups: 0

Topological Properties
Globularity: 0.0328056	Sterimol/B1: 2.37519	Sterimol/B2: 3.61409	Sterimol/B3: 4.92021
Sterimol/B4: 5.55085	Sterimol/L: 14.9229

Surface and Volume Properties
Accessible surface: 522.112	Positive charged surface: 256.363	Negative charged surface: 265.75	Volume: 270.5
Hydrophobic surface: 266.26	Hydrophilic surface: 255.852

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02290094
NCID-ZINC01650384