MMsINC Database Search


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MMsINC code: MMs02142425

Type: Neutral
Formula: C₁₅H₁₃F₃N₄O₂

SMILES:

FC(F)(F)c1nc(C)c(cc1)C(=O)Nc1ccc(nc1)NC(=O)C

InChI:

InChI=1/C15H13F3N4O2/c1-8-11(4-5-12(20-8)15(16,17)18)14(24)22-10-3-6-13(19-7-10)21-9(2)23/h3-7H,1-2H3,(H,22,24)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.273 kcal/mol

Physical Properties
Molecular Weight: 338.289 g/mol	logS: -2.88216	SlogP: 3.32602	Reactive groups: 0

Topological Properties
Globularity: 0.0143187	Sterimol/B1: 2.04027	Sterimol/B2: 2.55553	Sterimol/B3: 3.15967
Sterimol/B4: 6.48089	Sterimol/L: 18.4681

Surface and Volume Properties
Accessible surface: 552.078	Positive charged surface: 297.568	Negative charged surface: 254.51	Volume: 280
Hydrophobic surface: 344.081	Hydrophilic surface: 207.997

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.