MMsINC Database Search


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MMsINC code: MMs01138698

Type: Neutral
Formula: C₂₃H₁₇F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCc1ccc(F)cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2202 kcal/mol

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

Topological Properties
Globularity: 0.0566605	Sterimol/B1: 2.54822	Sterimol/B2: 3.56141	Sterimol/B3: 3.78839
Sterimol/B4: 12.5942	Sterimol/L: 16.3501

Surface and Volume Properties
Accessible surface: 670.937	Positive charged surface: 335.576	Negative charged surface: 335.361	Volume: 360.5
Hydrophobic surface: 616.249	Hydrophilic surface: 54.688

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.