MMsINC Database Search


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MMsINC code: MMs03361470

Type: Neutral
Formula: C₉H₇F₃N₄

SMILES:

FC(F)(F)c1cc2nc(nc(N)c2cc1)N

InChI:

InChI=1/C9H7F3N4/c10-9(11,12)4-1-2-5-6(3-4)15-8(14)16-7(5)13/h1-3H,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3994 kcal/mol

Physical Properties
Molecular Weight: 228.177 g/mol	logS: -3.54573	SlogP: 2.1245	Reactive groups: 0

Topological Properties
Globularity: 0.0165037	Sterimol/B1: 2.63786	Sterimol/B2: 2.63928	Sterimol/B3: 3.31886
Sterimol/B4: 5.37686	Sterimol/L: 11.6804

Surface and Volume Properties
Accessible surface: 377.225	Positive charged surface: 181.718	Negative charged surface: 189.971	Volume: 178
Hydrophobic surface: 93.9864	Hydrophilic surface: 283.2386

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