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MMsINC code: MMs00821888

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(CCN1CCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H16N2O3/c15-14(16)11-3-5-12(6-4-11)17-10-9-13-7-1-2-8-13/h3-6H,1-2,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3426 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.67576	SlogP: 2.0694	Reactive groups: 0

Topological Properties
Globularity: 0.088102	Sterimol/B1: 2.43295	Sterimol/B2: 3.54901	Sterimol/B3: 3.96811
Sterimol/B4: 4.74522	Sterimol/L: 15.3012

Surface and Volume Properties
Accessible surface: 473.108	Positive charged surface: 302.052	Negative charged surface: 171.056	Volume: 227.125
Hydrophobic surface: 382.738	Hydrophilic surface: 90.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00821889
CHEMBRIDGE-ZINC04989597