MMsINC Database Search


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MMsINC code: MMs02798682

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ncc(NC(=O)CC)c(c1)C

InChI:

InChI=1/C16H16FN3O2/c1-3-15(21)19-13-9-18-14(7-10(13)2)20-16(22)11-5-4-6-12(17)8-11/h4-9H,3H2,1-2H3,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1909 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -3.27466	SlogP: 3.12992	Reactive groups: 0

Topological Properties
Globularity: 0.00959137	Sterimol/B1: 2.24481	Sterimol/B2: 2.52987	Sterimol/B3: 2.97353
Sterimol/B4: 7.35464	Sterimol/L: 18.1485

Surface and Volume Properties
Accessible surface: 558.976	Positive charged surface: 340.125	Negative charged surface: 218.852	Volume: 281.75
Hydrophobic surface: 448.034	Hydrophilic surface: 110.942

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.