MMsINC Database Search


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MMsINC code: MMs00594489

Type: Neutral
Formula: C₁₇H₁₇FN₂O

SMILES:

Fc1ccccc1C1N=C(C(N1O)(C)C)c1ccccc1

InChI:

InChI=1/C17H17FN2O/c1-17(2)15(12-8-4-3-5-9-12)19-16(20(17)21)13-10-6-7-11-14(13)18/h3-11,16,21H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5833 kcal/mol

Physical Properties
Molecular Weight: 284.334 g/mol	logS: -4.10176	SlogP: 3.8925	Reactive groups: 0

Topological Properties
Globularity: 0.0826331	Sterimol/B1: 2.22208	Sterimol/B2: 3.09472	Sterimol/B3: 4.90046
Sterimol/B4: 7.00575	Sterimol/L: 14.3539

Surface and Volume Properties
Accessible surface: 499.631	Positive charged surface: 277.969	Negative charged surface: 221.662	Volume: 274.625
Hydrophobic surface: 426.315	Hydrophilic surface: 73.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.