MMsINC Database Search


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MMsINC code: MMs02162929

Type: Neutral
Formula: C₈H₇F₃N₂O₂

SMILES:

FC(F)(F)Oc1ccccc1/C(=N\O)/N

InChI:

InChI=1/C8H7F3N2O2/c9-8(10,11)15-6-4-2-1-3-5(6)7(12)13-14/h1-4,14H,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0082 kcal/mol

Physical Properties
Molecular Weight: 220.15 g/mol	logS: -2.64155	SlogP: 2.0996	Reactive groups: 0

Topological Properties
Globularity: 0.0244806	Sterimol/B1: 2.55361	Sterimol/B2: 2.63678	Sterimol/B3: 2.63933
Sterimol/B4: 7.7552	Sterimol/L: 9.72347

Surface and Volume Properties
Accessible surface: 372.285	Positive charged surface: 167.688	Negative charged surface: 204.598	Volume: 169.625
Hydrophobic surface: 140.01	Hydrophilic surface: 232.275

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.