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MMsINC code: MMs02163596

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O1CCN(CC1)CCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H16N2O3/c15-14(16)12-3-1-11(2-4-12)5-6-13-7-9-17-10-8-13/h1-4H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6333 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.39951	SlogP: 1.46947	Reactive groups: 0

Topological Properties
Globularity: 0.0633206	Sterimol/B1: 2.4733	Sterimol/B2: 3.18252	Sterimol/B3: 3.44452
Sterimol/B4: 4.77856	Sterimol/L: 14.7763

Surface and Volume Properties
Accessible surface: 458.655	Positive charged surface: 297.979	Negative charged surface: 160.677	Volume: 225
Hydrophobic surface: 360.129	Hydrophilic surface: 98.526

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

MMs02163597
MAYBRIDGE-ZINC04299877