MMsINC Database Search


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MMsINC code: MMs02105380

Type: Neutral
Formula: C₁₇H₁₅F₃N₄O

SMILES:

FC(F)(F)c1nc2c(n1C(C(=O)NCc1cccnc1)C)cccc2

InChI:

InChI=1/C17H15F3N4O/c1-11(15(25)22-10-12-5-4-8-21-9-12)24-14-7-3-2-6-13(14)23-16(24)17(18,19)20/h2-9,11H,10H2,1H3,(H,22,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2582 kcal/mol

Physical Properties
Molecular Weight: 348.328 g/mol	logS: -3.5965	SlogP: 4.0009	Reactive groups: 0

Topological Properties
Globularity: 0.0779793	Sterimol/B1: 2.177	Sterimol/B2: 5.27183	Sterimol/B3: 5.45841
Sterimol/B4: 5.5354	Sterimol/L: 16.4278

Surface and Volume Properties
Accessible surface: 563.786	Positive charged surface: 305.072	Negative charged surface: 258.714	Volume: 304.125
Hydrophobic surface: 377.179	Hydrophilic surface: 186.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.