MMsINC Database Search


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MMsINC code: MMs00056698

Type: Neutral
Formula: C₁₀H₆F₃N₃O

SMILES:

FC(F)(F)C=1N=C(NC(=O)C=1)c1cccnc1

InChI:

InChI=1/C10H6F3N3O/c11-10(12,13)7-4-8(17)16-9(15-7)6-2-1-3-14-5-6/h1-5H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.341 kcal/mol

Physical Properties
Molecular Weight: 241.172 g/mol	logS: -2.55815	SlogP: 1.8241	Reactive groups: 0

Topological Properties
Globularity: 0.0145268	Sterimol/B1: 2.60225	Sterimol/B2: 2.63776	Sterimol/B3: 2.63837
Sterimol/B4: 6.11022	Sterimol/L: 12.6024

Surface and Volume Properties
Accessible surface: 398.663	Positive charged surface: 186.287	Negative charged surface: 212.377	Volume: 186.25
Hydrophobic surface: 198.162	Hydrophilic surface: 200.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.