MMsINC Database Search


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MMsINC code: MMs01153518

Type: Neutral
Formula: C₂₃H₁₇F₂N₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCc1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C23H17F2N3O/c24-17-10-12-18(13-11-17)28-22(23(29)26-15-16-6-2-1-3-7-16)14-21(27-28)19-8-4-5-9-20(19)25/h1-14H,15H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5967 kcal/mol

Physical Properties
Molecular Weight: 389.405 g/mol	logS: -6.59088	SlogP: 5.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0573787	Sterimol/B1: 3.61298	Sterimol/B2: 3.67964	Sterimol/B3: 5.59385
Sterimol/B4: 9.59275	Sterimol/L: 16.1247

Surface and Volume Properties
Accessible surface: 663.141	Positive charged surface: 342.265	Negative charged surface: 320.876	Volume: 360.625
Hydrophobic surface: 610.743	Hydrophilic surface: 52.398

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.