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MMsINC code: MMs00298664

Type: Neutral
Formula: C₁₃H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(N2CC(NC(C2)C)C)cc1

InChI:

InChI=1/C13H16F3N3O2/c1-8-6-18(7-9(2)17-8)11-4-3-10(13(14,15)16)5-12(11)19(20)21/h3-5,8-9,17H,6-7H2,1-2H3/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.918 kcal/mol

Physical Properties
Molecular Weight: 303.284 g/mol	logS: -3.72927	SlogP: 3.1117	Reactive groups: 0

Topological Properties
Globularity: 0.180542	Sterimol/B1: 2.35346	Sterimol/B2: 3.71976	Sterimol/B3: 5.49972
Sterimol/B4: 7.29273	Sterimol/L: 12.9978

Surface and Volume Properties
Accessible surface: 487.916	Positive charged surface: 244.949	Negative charged surface: 242.967	Volume: 256
Hydrophobic surface: 255.32	Hydrophilic surface: 232.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00298665
ASINEX-ZINC04059155