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MMsINC code: MMs00484771

Type: Ionized
Formula: C₁₃H₁₇N₄O₄+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C1N(CCC1)C(=O)C[NH3+]

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)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8007 kcal/mol

Physical Properties
Molecular Weight: 293.303 g/mol	logS: -2.66313	SlogP: -0.2338	Reactive groups: 0

Topological Properties
Globularity: 0.073952	Sterimol/B1: 2.53187	Sterimol/B2: 4.20121	Sterimol/B3: 4.35864
Sterimol/B4: 5.38184	Sterimol/L: 15.5398

Surface and Volume Properties
Accessible surface: 531.136	Positive charged surface: 329.476	Negative charged surface: 201.66	Volume: 264.5
Hydrophobic surface: 316.074	Hydrophilic surface: 215.062

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

search links for this molecule:

Parent related molecule:

MMs00484770
BACHEM-ZINC04544878