MMsINC Database Search


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MMsINC code: MMs00549853

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)c2ccc(nc2)N2CCOCC2)cc1

InChI:

InChI=1/C16H16FN3O2/c17-13-2-4-14(5-3-13)19-16(21)12-1-6-15(18-11-12)20-7-9-22-10-8-20/h1-6,11H,7-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.934 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.92186	SlogP: 2.3096	Reactive groups: 0

Topological Properties
Globularity: 0.0260157	Sterimol/B1: 2.46804	Sterimol/B2: 3.44264	Sterimol/B3: 3.80101
Sterimol/B4: 4.66709	Sterimol/L: 17.6119

Surface and Volume Properties
Accessible surface: 529.963	Positive charged surface: 360.855	Negative charged surface: 169.107	Volume: 276
Hydrophobic surface: 458.118	Hydrophilic surface: 71.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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.