MMsINC Database Search


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MMsINC code: MMs00954582

Type: Neutral
Formula: C₂₀H₁₅F₃N₄O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)-n1c2c(nc1C)cccc2

InChI:

InChI=1/C20H15F3N4O/c1-12-24-15-5-3-4-6-17(15)27(12)19-25-16(11-18(26-19)20(21,22)23)13-7-9-14(28-2)10-8-13/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.969 kcal/mol

Physical Properties
Molecular Weight: 384.361 g/mol	logS: -6.67437	SlogP: 5.12982	Reactive groups: 0

Topological Properties
Globularity: 0.00755718	Sterimol/B1: 2.37892	Sterimol/B2: 2.43393	Sterimol/B3: 2.8096
Sterimol/B4: 8.89545	Sterimol/L: 18.7717

Surface and Volume Properties
Accessible surface: 601.493	Positive charged surface: 301.408	Negative charged surface: 294.48	Volume: 332.5
Hydrophobic surface: 442.703	Hydrophilic surface: 158.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.