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MMsINC code: MMs00700454

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1CNCCO

InChI:

InChI=1/C10H14N2O4/c1-16-10-3-2-9(12(14)15)6-8(10)7-11-4-5-13/h2-3,6,11,13H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6929 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -1.76345	SlogP: 0.9517	Reactive groups: 0

Topological Properties
Globularity: 0.102207	Sterimol/B1: 2.32722	Sterimol/B2: 3.35458	Sterimol/B3: 3.41733
Sterimol/B4: 8.83939	Sterimol/L: 12.9374

Surface and Volume Properties
Accessible surface: 454.127	Positive charged surface: 306.193	Negative charged surface: 147.935	Volume: 207.5
Hydrophobic surface: 300.883	Hydrophilic surface: 153.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00700455
CHEMBRIDGE-ZINC02000935