MMsINC Database Search


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MMsINC code: MMs00049012

Type: Neutral
Formula: C₇H₅F₃N₂O

SMILES:

FC(F)(F)c1ccncc1C(=O)N

InChI:

InChI=1/C7H5F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1431 kcal/mol

Physical Properties
Molecular Weight: 190.124 g/mol	logS: -1.43541	SlogP: 1.5108	Reactive groups: 0

Topological Properties
Globularity: 0.0380014	Sterimol/B1: 2.6377	Sterimol/B2: 2.63943	Sterimol/B3: 3.89868
Sterimol/B4: 4.18879	Sterimol/L: 9.42877

Surface and Volume Properties
Accessible surface: 312.242	Positive charged surface: 163.454	Negative charged surface: 148.788	Volume: 141.375
Hydrophobic surface: 120.932	Hydrophilic surface: 191.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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.