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PUBCHEM-ZINC05522821

MMsINC code: MMs03296575

Type: Ionized
Formula: C₁₇H₁₃F₃N₅O-

SMILES:

FC(F)(F)c1cc(NC(=O)C(Cc2ccccc2)c2nnn[n-]2)ccc1

InChI:

InChI=1/C17H14F3N5O/c18-17(19,20)12-7-4-8-13(10-12)21-16(26)14(15-22-24-25-23-15)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H2,21,22,23,24,25,26)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6628 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.319 g/mol	logS: -3.98361	SlogP: 3.12407	Reactive groups: 0

Topological Properties
Globularity: 0.0743578	Sterimol/B1: 3.03718	Sterimol/B2: 4.34498	Sterimol/B3: 5.05504
Sterimol/B4: 5.28075	Sterimol/L: 17.0171

Surface and Volume Properties
Accessible surface: 576.327	Positive charged surface: 212.559	Negative charged surface: 363.768	Volume: 305.875
Hydrophobic surface: 347.12	Hydrophilic surface: 229.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs03296574
PUBCHEM-ZINC05522821