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MMsINC code: MMs00755933

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C11H14N2O4/c1-3-12(4-2)9-6-5-8(11(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.679 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.72634	SlogP: 2.1392	Reactive groups: 0

Topological Properties
Globularity: 0.212857	Sterimol/B1: 2.47863	Sterimol/B2: 4.34691	Sterimol/B3: 4.47815
Sterimol/B4: 5.76439	Sterimol/L: 12.5766

Surface and Volume Properties
Accessible surface: 430.468	Positive charged surface: 246.855	Negative charged surface: 183.613	Volume: 217.25
Hydrophobic surface: 217.326	Hydrophilic surface: 213.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00755934
CHEMBRIDGE-ZINC03878597