MMsINC Database Search


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MMsINC code: MMs00105732

Type: Tautomer
Formula: C₉H₆F₃NO₂

SMILES:

FC(F)(F)C(=O)\C=C(\O)/c1cccnc1

InChI:

InChI=1/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-5,14H/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4877 kcal/mol

Physical Properties
Molecular Weight: 217.146 g/mol	logS: -1.69454	SlogP: 2.5318	Reactive groups: 1

Topological Properties
Globularity: 0.128888	Sterimol/B1: 2.20392	Sterimol/B2: 3.89591	Sterimol/B3: 4.02735
Sterimol/B4: 4.56483	Sterimol/L: 10.7218

Surface and Volume Properties
Accessible surface: 373.336	Positive charged surface: 178.859	Negative charged surface: 194.477	Volume: 168.375
Hydrophobic surface: 185.513	Hydrophilic surface: 187.823

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

search links for this molecule:

Parent related molecule:

MMs00105728
ASINEX-ZINC00275103