MMsINC Database Search


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MMsINC code: MMs00020450

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

OC(=O)CC(N)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8628 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -1.71779	SlogP: 1.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0937409	Sterimol/B1: 2.45988	Sterimol/B2: 2.72356	Sterimol/B3: 3.36019
Sterimol/B4: 6.49033	Sterimol/L: 12.1151

Surface and Volume Properties
Accessible surface: 378.441	Positive charged surface: 187.548	Negative charged surface: 190.893	Volume: 180.25
Hydrophobic surface: 186.62	Hydrophilic surface: 191.821

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.