MMsINC Database Search


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MMsINC code: MMs00269623

Type: Neutral
Formula: C₁₇H₁₈F₃N₅O₃

SMILES:

FC(F)(F)c1cc(ccc1)Cn1c2c(nc1NCCO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H18F3N5O3/c1-23-13-12(14(27)24(2)16(23)28)25(15(22-13)21-6-7-26)9-10-4-3-5-11(8-10)17(18,19)20/h3-5,8,26H,6-7,9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3541 kcal/mol

Physical Properties
Molecular Weight: 397.357 g/mol	logS: -3.70844	SlogP: 2.5741	Reactive groups: 0

Topological Properties
Globularity: 0.12362	Sterimol/B1: 2.10137	Sterimol/B2: 2.54781	Sterimol/B3: 5.2202
Sterimol/B4: 11.0877	Sterimol/L: 14.268

Surface and Volume Properties
Accessible surface: 601.462	Positive charged surface: 395.015	Negative charged surface: 206.447	Volume: 334.125
Hydrophobic surface: 357.724	Hydrophilic surface: 243.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.