MMsINC Database Search


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MMsINC code: MMs02614177

Type: Neutral
Formula: C₂₀H₁₆F₃N₅O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCC#N)c1)C

InChI:

InChI=1/C20H16F3N5O/c1-13-27-18(10-19(28-13)26-8-2-7-24)16-9-15(11-25-12-16)14-3-5-17(6-4-14)29-20(21,22)23/h3-6,9-12H,2,8H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6778 kcal/mol

Physical Properties
Molecular Weight: 399.376 g/mol	logS: -5.39979	SlogP: 5.1581	Reactive groups: 0

Topological Properties
Globularity: 0.00709915	Sterimol/B1: 2.09243	Sterimol/B2: 2.63699	Sterimol/B3: 2.63931
Sterimol/B4: 9.0901	Sterimol/L: 20.5024

Surface and Volume Properties
Accessible surface: 660.923	Positive charged surface: 347.777	Negative charged surface: 296.933	Volume: 351.75
Hydrophobic surface: 375.241	Hydrophilic surface: 285.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.