MMsINC Database Search


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MMsINC code: MMs00105721

Type: Neutral
Formula: C₉H₆F₃NO₂

SMILES:

FC(F)(F)C(=O)CC(=O)c1ccncc1

InChI:

InChI=1/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0711 kcal/mol

Physical Properties
Molecular Weight: 217.146 g/mol	logS: -1.72791	SlogP: 2.2057	Reactive groups: 1

Topological Properties
Globularity: 0.0247846	Sterimol/B1: 2.55046	Sterimol/B2: 2.63717	Sterimol/B3: 2.63997
Sterimol/B4: 5.21969	Sterimol/L: 12.0621

Surface and Volume Properties
Accessible surface: 368.106	Positive charged surface: 174.428	Negative charged surface: 193.678	Volume: 167.5
Hydrophobic surface: 184.461	Hydrophilic surface: 183.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00105722 ASINEX-ZINC00275097	MMs00105725 ASINEX-ZINC00275097	MMs00105723 ASINEX-ZINC00275097
MMs00105724 ASINEX-ZINC00275097