MMsINC Database Search


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MMsINC code: MMs00058219

Type: Neutral
Formula: C₇H₆F₃N₃O

SMILES:

FC(F)(F)c1ccncc1/C(=N\O)/N

InChI:

InChI=1/C7H6F3N3O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13-14/h1-3,14H,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1097 kcal/mol

Physical Properties
Molecular Weight: 205.139 g/mol	logS: -1.25063	SlogP: 1.5064	Reactive groups: 0

Topological Properties
Globularity: 0.0282685	Sterimol/B1: 2.63717	Sterimol/B2: 2.63897	Sterimol/B3: 3.94655
Sterimol/B4: 4.71859	Sterimol/L: 10.5742

Surface and Volume Properties
Accessible surface: 332.192	Positive charged surface: 185.581	Negative charged surface: 146.611	Volume: 150.25
Hydrophobic surface: 120.932	Hydrophilic surface: 211.26

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: no related molecules available.