MMsINC Database Search


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MMsINC code: MMs01010102

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O

SMILES:

FC(F)(F)c1c2c(nc(c1)C(C)(C)C)n(nc2C)-c1ccc(OC)cc1

InChI:

InChI=1/C19H20F3N3O/c1-11-16-14(19(20,21)22)10-15(18(2,3)4)23-17(16)25(24-11)12-6-8-13(26-5)9-7-12/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.384 kcal/mol

Physical Properties
Molecular Weight: 363.383 g/mol	logS: -5.70341	SlogP: 5.36532	Reactive groups: 0

Topological Properties
Globularity: 0.0664067	Sterimol/B1: 2.3256	Sterimol/B2: 3.1225	Sterimol/B3: 4.0174
Sterimol/B4: 9.9864	Sterimol/L: 15.5782

Surface and Volume Properties
Accessible surface: 581.816	Positive charged surface: 336.382	Negative charged surface: 240.933	Volume: 329.125
Hydrophobic surface: 426.406	Hydrophilic surface: 155.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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.