MMsINC Database Search


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MMsINC code: MMs00404563

Type: Neutral
Formula: C₂₀H₁₇F₃N₆O

SMILES:

FC(F)(F)c1nc(Nc2cc(ccc2OC)C)c2nnn(c2n1)Cc1ccccc1

InChI:

InChI=1/C20H17F3N6O/c1-12-8-9-15(30-2)14(10-12)24-17-16-18(26-19(25-17)20(21,22)23)29(28-27-16)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.503 kcal/mol

Physical Properties
Molecular Weight: 414.391 g/mol	logS: -5.83018	SlogP: 4.92692	Reactive groups: 0

Topological Properties
Globularity: 0.0715955	Sterimol/B1: 2.80744	Sterimol/B2: 3.928	Sterimol/B3: 4.31867
Sterimol/B4: 8.88042	Sterimol/L: 16.441

Surface and Volume Properties
Accessible surface: 638.686	Positive charged surface: 356.641	Negative charged surface: 282.046	Volume: 356.5
Hydrophobic surface: 445.46	Hydrophilic surface: 193.226

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.