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MMsINC code: MMs00484770

Type: Neutral
Formula: C₁₃H₁₆N₄O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C1N(CCC1)C(=O)CN

InChI:

InChI=1/C13H16N4O4/c14-8-12(18)16-7-1-2-11(16)13(19)15-9-3-5-10(6-4-9)17(20)21/h3-6,11H,1-2,7-8,14H2,(H,15,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.624 kcal/mol

Physical Properties
Molecular Weight: 292.295 g/mol	logS: -2.68752	SlogP: 0.483	Reactive groups: 0

Topological Properties
Globularity: 0.086543	Sterimol/B1: 2.73795	Sterimol/B2: 4.51362	Sterimol/B3: 4.71692
Sterimol/B4: 5.82409	Sterimol/L: 14.7988

Surface and Volume Properties
Accessible surface: 518.709	Positive charged surface: 317.095	Negative charged surface: 201.614	Volume: 259.125
Hydrophobic surface: 319.781	Hydrophilic surface: 198.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00484771
BACHEM-ZINC04544878