MMsINC Database Search


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MMsINC code: MMs01050138

Type: Neutral
Formula: C₁₅H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1noc(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H15FN2O2/c16-11-7-5-10(6-8-11)13-9-14(20-18-13)15(19)17-12-3-1-2-4-12/h5-9,12H,1-4H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7417 kcal/mol

Physical Properties
Molecular Weight: 274.295 g/mol	logS: -3.97636	SlogP: 3.1531	Reactive groups: 0

Topological Properties
Globularity: 0.0320493	Sterimol/B1: 2.4628	Sterimol/B2: 3.37045	Sterimol/B3: 3.64517
Sterimol/B4: 5.01007	Sterimol/L: 17.414

Surface and Volume Properties
Accessible surface: 503.83	Positive charged surface: 290.86	Negative charged surface: 212.97	Volume: 254.875
Hydrophobic surface: 433.645	Hydrophilic surface: 70.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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.