MMsINC Database Search


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MMsINC code: MMs01852562

Type: Neutral
Formula: C₁₉H₁₅F₃N₄O

SMILES:

FC(F)(F)c1ccccc1CNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C19H15F3N4O/c1-27-12-6-7-15-13(8-12)16-17(26-15)18(25-10-24-16)23-9-11-4-2-3-5-14(11)19(20,21)22/h2-8,10,26H,9H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0588 kcal/mol

Physical Properties
Molecular Weight: 372.35 g/mol	logS: -5.37567	SlogP: 5.3285	Reactive groups: 0

Topological Properties
Globularity: 0.0604383	Sterimol/B1: 3.12221	Sterimol/B2: 4.10773	Sterimol/B3: 4.56991
Sterimol/B4: 7.02769	Sterimol/L: 18.2881

Surface and Volume Properties
Accessible surface: 592.986	Positive charged surface: 342.829	Negative charged surface: 244.216	Volume: 320.75
Hydrophobic surface: 406.193	Hydrophilic surface: 186.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.