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MMsINC code: MMs01085858

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(NCC)cc1

InChI:

InChI=1/C9H10N2O4/c1-2-10-7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5,10H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6032 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -2.26818	SlogP: 1.7248	Reactive groups: 0

Topological Properties
Globularity: 0.0190954	Sterimol/B1: 2.42008	Sterimol/B2: 2.46683	Sterimol/B3: 3.24588
Sterimol/B4: 5.83549	Sterimol/L: 12.87

Surface and Volume Properties
Accessible surface: 398.263	Positive charged surface: 213.883	Negative charged surface: 184.38	Volume: 183.25
Hydrophobic surface: 192.258	Hydrophilic surface: 206.005

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

MMs01085859
CHEMSTAR-ZINC03885887