MMsINC Database Search


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MMsINC code: MMs02183014

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

O=C(NC(CC(=O)[O-])(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O5/c1-12(2,7-10(15)16)13-11(17)8-3-5-9(6-4-8)14(18)19/h3-6H,7H2,1-2H3,(H,13,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9853 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -3.11387	SlogP: 0.2432	Reactive groups: 0

Topological Properties
Globularity: 0.06828	Sterimol/B1: 2.53006	Sterimol/B2: 2.57173	Sterimol/B3: 4.46355
Sterimol/B4: 5.69592	Sterimol/L: 15.225

Surface and Volume Properties
Accessible surface: 467.868	Positive charged surface: 217.03	Negative charged surface: 250.838	Volume: 235.125
Hydrophobic surface: 242.306	Hydrophilic surface: 225.562

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

search links for this molecule:

Parent related molecule:

MMs02183013
MDPI-ZINC03850922