MMsINC Database Search


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MMsINC code: MMs02798655

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C17H18FN3O2/c1-17(2,3)16(23)20-13-8-9-14(19-10-13)21-15(22)11-4-6-12(18)7-5-11/h4-10H,1-3H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7773 kcal/mol

Physical Properties
Molecular Weight: 315.348 g/mol	logS: -3.51773	SlogP: 3.4576	Reactive groups: 0

Topological Properties
Globularity: 0.0246949	Sterimol/B1: 2.50266	Sterimol/B2: 2.78864	Sterimol/B3: 4.2506
Sterimol/B4: 4.95635	Sterimol/L: 18.9072

Surface and Volume Properties
Accessible surface: 565.845	Positive charged surface: 338.473	Negative charged surface: 227.372	Volume: 298
Hydrophobic surface: 432.885	Hydrophilic surface: 132.96

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.