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MMsINC code: MMs02444998

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

OC(=O)CNc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C9H10N2O4/c1-6-2-3-7(10-5-9(12)13)8(4-6)11(14)15/h2-4,10H,5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.995 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -2.44133	SlogP: 1.39972	Reactive groups: 0

Topological Properties
Globularity: 0.0186261	Sterimol/B1: 2.42451	Sterimol/B2: 2.51776	Sterimol/B3: 3.28133
Sterimol/B4: 5.90419	Sterimol/L: 13.1813

Surface and Volume Properties
Accessible surface: 399.976	Positive charged surface: 206.226	Negative charged surface: 193.749	Volume: 182.25
Hydrophobic surface: 212.96	Hydrophilic surface: 187.016

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02444999
NCID-ZINC05159487