MMsINC Database Search


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MMsINC code: MMs02840576

Type: Neutral
Formula: C₇H₅F₃N₂O

SMILES:

FC(F)(F)\C(=N\O)\c1ncccc1

InChI:

InChI=1/C7H5F3N2O/c8-7(9,10)6(12-13)5-3-1-2-4-11-5/h1-4,13H/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0946 kcal/mol

Physical Properties
Molecular Weight: 190.124 g/mol	logS: -1.48278	SlogP: 2.2421	Reactive groups: 0

Topological Properties
Globularity: 0.0252545	Sterimol/B1: 2.45552	Sterimol/B2: 2.63633	Sterimol/B3: 2.63979
Sterimol/B4: 4.83533	Sterimol/L: 10.5967

Surface and Volume Properties
Accessible surface: 337.804	Positive charged surface: 162.918	Negative charged surface: 174.886	Volume: 143.75
Hydrophobic surface: 163.09	Hydrophilic surface: 174.714

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.