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MMsINC code: MMs00545647

Type: Neutral
Formula: C₁₄H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1NCCCN1CCOCC1

InChI:

InChI=1/C14H18F3N3O3/c15-14(16,17)12-10-11(20(21)22)2-3-13(12)18-4-1-5-19-6-8-23-9-7-19/h2-3,10,18H,1,4-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9286 kcal/mol

Physical Properties
Molecular Weight: 333.31 g/mol	logS: -3.41926	SlogP: 3.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0305664	Sterimol/B1: 2.5243	Sterimol/B2: 3.04208	Sterimol/B3: 3.32489
Sterimol/B4: 6.36592	Sterimol/L: 17.6426

Surface and Volume Properties
Accessible surface: 550.138	Positive charged surface: 314.915	Negative charged surface: 235.223	Volume: 280.625
Hydrophobic surface: 351.117	Hydrophilic surface: 199.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00545648
CHEMBLOCK-ZINC04182689