MMsINC Database Search


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MMsINC code: MMs02799231

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(nc1)NC(=O)CCC

InChI:

InChI=1/C16H16FN3O2/c1-2-4-15(21)20-14-8-7-13(10-18-14)19-16(22)11-5-3-6-12(17)9-11/h3,5-10H,2,4H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5913 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -3.62941	SlogP: 3.2116	Reactive groups: 0

Topological Properties
Globularity: 0.014995	Sterimol/B1: 2.36622	Sterimol/B2: 3.21779	Sterimol/B3: 3.68807
Sterimol/B4: 4.74601	Sterimol/L: 19.5705

Surface and Volume Properties
Accessible surface: 557.841	Positive charged surface: 347.232	Negative charged surface: 210.609	Volume: 279.625
Hydrophobic surface: 436.522	Hydrophilic surface: 121.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.