MMsINC Database Search


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MMsINC code: MMs03255424

Type: Neutral
Formula: C₂₂H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)n2ccnc2Cc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C22H16F3N3O/c23-22(24,25)17-8-4-9-18(14-17)27-21(29)28-12-11-26-20(28)13-16-7-3-6-15-5-1-2-10-19(15)16/h1-12,14H,13H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.081 kcal/mol

Physical Properties
Molecular Weight: 395.384 g/mol	logS: -6.50468	SlogP: 6.03757	Reactive groups: 0

Topological Properties
Globularity: 0.0960116	Sterimol/B1: 3.7585	Sterimol/B2: 4.21863	Sterimol/B3: 4.47911
Sterimol/B4: 6.44531	Sterimol/L: 16.969

Surface and Volume Properties
Accessible surface: 610.424	Positive charged surface: 304.672	Negative charged surface: 296.985	Volume: 348.75
Hydrophobic surface: 463.631	Hydrophilic surface: 146.793

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.