MMsINC Database Search


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MMsINC code: MMs02628613

Type: Neutral
Formula: C₅H₅F₃N₂

SMILES:

FC(F)(F)c1nc[nH]c1C

InChI:

InChI=1/C5H5F3N2/c1-3-4(5(6,7)8)10-2-9-3/h2H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9733 kcal/mol

Physical Properties
Molecular Weight: 150.103 g/mol	logS: -1.51196	SlogP: 2.04842	Reactive groups: 0

Topological Properties
Globularity: 0.10349	Sterimol/B1: 2.18793	Sterimol/B2: 2.51197	Sterimol/B3: 2.81758
Sterimol/B4: 5.43248	Sterimol/L: 8.12934

Surface and Volume Properties
Accessible surface: 287.651	Positive charged surface: 146.783	Negative charged surface: 140.868	Volume: 112.875
Hydrophobic surface: 138.105	Hydrophilic surface: 149.546

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.