MMsINC Database Search


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MMsINC code: MMs02909268

Type: Neutral
Formula: C₉H₇F₄NO

SMILES:

FC(F)(CC(=O)c1cccnc1)C(F)F

InChI:

InChI=1/C9H7F4NO/c10-8(11)9(12,13)4-7(15)6-2-1-3-14-5-6/h1-3,5,8H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8052 kcal/mol

Physical Properties
Molecular Weight: 221.153 g/mol	logS: -1.54502	SlogP: 3.3946	Reactive groups: 1

Topological Properties
Globularity: 0.0339629	Sterimol/B1: 2.6224	Sterimol/B2: 2.65428	Sterimol/B3: 3.11495
Sterimol/B4: 4.04778	Sterimol/L: 12.7299

Surface and Volume Properties
Accessible surface: 374.085	Positive charged surface: 180.561	Negative charged surface: 193.524	Volume: 171
Hydrophobic surface: 201.091	Hydrophilic surface: 172.994

Pharmacophoric Properties
Hydrogen bond donors: 0	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.