MMsINC Database Search


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MMsINC code: MMs00852168

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccccc1N1C2(Oc3c(C(NC1=O)C2)cccc3)C

InChI:

InChI=1/C17H15FN2O2/c1-17-10-13(11-6-2-5-9-15(11)22-17)19-16(21)20(17)14-8-4-3-7-12(14)18/h2-9,13H,10H2,1H3,(H,19,21)/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3932 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -4.31808	SlogP: 3.6908	Reactive groups: 0

Topological Properties
Globularity: 0.179624	Sterimol/B1: 2.43421	Sterimol/B2: 3.18657	Sterimol/B3: 5.9305
Sterimol/B4: 6.2503	Sterimol/L: 13.5896

Surface and Volume Properties
Accessible surface: 474.821	Positive charged surface: 280.177	Negative charged surface: 194.644	Volume: 268.5
Hydrophobic surface: 395.564	Hydrophilic surface: 79.257

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

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.