MMsINC Database Search


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MMsINC code: MMs02799341

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(nc1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H16FN3O3/c1-27-17-8-5-13(6-9-17)19(25)24-18-10-7-16(12-22-18)23-20(26)14-3-2-4-15(21)11-14/h2-12H,1H3,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.474 kcal/mol

Physical Properties
Molecular Weight: 365.364 g/mol	logS: -4.72334	SlogP: 3.7339	Reactive groups: 0

Topological Properties
Globularity: 0.00814219	Sterimol/B1: 2.67287	Sterimol/B2: 2.73204	Sterimol/B3: 2.89843
Sterimol/B4: 5.29925	Sterimol/L: 22.4528

Surface and Volume Properties
Accessible surface: 631.551	Positive charged surface: 378.243	Negative charged surface: 253.308	Volume: 332.25
Hydrophobic surface: 528.651	Hydrophilic surface: 102.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.