MMsINC Database Search


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MMsINC code: MMs01164912

Type: Neutral
Formula: C₂₃H₁₆F₃N₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCc1ccc(F)cc1)-c1ccc(F)cc1

InChI:

InChI=1/C23H16F3N3O/c24-17-5-1-15(2-6-17)14-27-23(30)22-13-21(16-3-7-18(25)8-4-16)28-29(22)20-11-9-19(26)10-12-20/h1-13H,14H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8287 kcal/mol

Physical Properties
Molecular Weight: 407.395 g/mol	logS: -6.88586	SlogP: 5.153	Reactive groups: 0

Topological Properties
Globularity: 0.0570247	Sterimol/B1: 2.46805	Sterimol/B2: 4.82685	Sterimol/B3: 7.18421
Sterimol/B4: 8.24329	Sterimol/L: 16.3465

Surface and Volume Properties
Accessible surface: 675.692	Positive charged surface: 325.685	Negative charged surface: 350.007	Volume: 362.375
Hydrophobic surface: 625.256	Hydrophilic surface: 50.436

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.