MMsINC Database Search


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MMsINC code: MMs03244211

Type: Neutral
Formula: C₉H₈F₄N₂O

SMILES:

FC(C(=O)Nc1ncccc1C)C(F)(F)F

InChI:

InChI=1/C9H8F4N2O/c1-5-3-2-4-14-7(5)15-8(16)6(10)9(11,12)13/h2-4,6H,1H3,(H,14,15,16)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6413 kcal/mol

Physical Properties
Molecular Weight: 236.168 g/mol	logS: -2.20724	SlogP: 3.06872	Reactive groups: 1

Topological Properties
Globularity: 0.0482608	Sterimol/B1: 1.969	Sterimol/B2: 3.23732	Sterimol/B3: 3.30788
Sterimol/B4: 6.78694	Sterimol/L: 12.3057

Surface and Volume Properties
Accessible surface: 401.722	Positive charged surface: 183.237	Negative charged surface: 218.485	Volume: 181.375
Hydrophobic surface: 217.91	Hydrophilic surface: 183.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.