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MMsINC code: MMs01554819

Type: Neutral
Formula: C₁₇H₁₇F₃N₅O₃+

SMILES:

FC(F)(F)c1ccc(NC(=O)C(n2c3c([nH+]c2)N(C)C(=O)N(C)C3=O)C)cc1

InChI:

InChI=1/C17H16F3N5O3/c1-9(14(26)22-11-6-4-10(5-7-11)17(18,19)20)25-8-21-13-12(25)15(27)24(3)16(28)23(13)2/h4-9H,1-3H3,(H,22,26)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1935 kcal/mol

Physical Properties
Molecular Weight: 396.349 g/mol	logS: -4.04413	SlogP: 2.5695	Reactive groups: 0

Topological Properties
Globularity: 0.107787	Sterimol/B1: 2.18436	Sterimol/B2: 2.35394	Sterimol/B3: 6.39671
Sterimol/B4: 8.33159	Sterimol/L: 16.9221

Surface and Volume Properties
Accessible surface: 610.803	Positive charged surface: 372.382	Negative charged surface: 238.421	Volume: 331.375
Hydrophobic surface: 352.004	Hydrophilic surface: 258.799

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

MMs01554820
ENAMINE-ZINC04829843