MMsINC Database Search


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MMsINC code: MMs02799286

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1cnc(NC(=O)C(C)C)cc1C

InChI:

InChI=1/C17H18FN3O2/c1-10(2)16(22)21-15-8-11(3)14(9-19-15)20-17(23)12-6-4-5-7-13(12)18/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)=77.1567 kcal/mol

Physical Properties
Molecular Weight: 315.348 g/mol	logS: -3.47643	SlogP: 3.37592	Reactive groups: 0

Topological Properties
Globularity: 0.0214999	Sterimol/B1: 2.14699	Sterimol/B2: 2.92465	Sterimol/B3: 3.17921
Sterimol/B4: 7.40811	Sterimol/L: 18.2749

Surface and Volume Properties
Accessible surface: 573.3	Positive charged surface: 354.76	Negative charged surface: 218.54	Volume: 296.5
Hydrophobic surface: 454.387	Hydrophilic surface: 118.913

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.