MMsINC Database Search


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MMsINC code: MMs01033120

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1ccccc1NC(=O)Cn1ncc2c1-c1cc(ccc1OC2)C

InChI:

InChI=1/C19H16FN3O2/c1-12-6-7-17-14(8-12)19-13(11-25-17)9-21-23(19)10-18(24)22-16-5-3-2-4-15(16)20/h2-9H,10-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.686 kcal/mol

Physical Properties
Molecular Weight: 337.354 g/mol	logS: -5.04822	SlogP: 4.06152	Reactive groups: 0

Topological Properties
Globularity: 0.126256	Sterimol/B1: 2.34532	Sterimol/B2: 3.2411	Sterimol/B3: 5.05562
Sterimol/B4: 9.50782	Sterimol/L: 14.841

Surface and Volume Properties
Accessible surface: 558.664	Positive charged surface: 348.357	Negative charged surface: 210.307	Volume: 310.25
Hydrophobic surface: 476.815	Hydrophilic surface: 81.849

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.