MMsINC Database Search


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MMsINC code: MMs01205699

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1cc(-n2ncc(C(=O)NC3CC3)c2-c2ccccc2)ccc1

InChI:

InChI=1/C19H16FN3O/c20-14-7-4-8-16(11-14)23-18(13-5-2-1-3-6-13)17(12-21-23)19(24)22-15-9-10-15/h1-8,11-12,15H,9-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3619 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -4.92746	SlogP: 3.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0483036	Sterimol/B1: 2.52199	Sterimol/B2: 2.88284	Sterimol/B3: 3.32844
Sterimol/B4: 8.4217	Sterimol/L: 15.9489

Surface and Volume Properties
Accessible surface: 559.497	Positive charged surface: 317.788	Negative charged surface: 241.709	Volume: 304.75
Hydrophobic surface: 467.035	Hydrophilic surface: 92.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.