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MMsINC code: MMs02649274

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1CN1CCCCC1

InChI:

InChI=1/C12H16N2O3/c15-12-5-4-11(14(16)17)8-10(12)9-13-6-2-1-3-7-13/h4-5,8,15H,1-3,6-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9089 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.43876	SlogP: 2.5527	Reactive groups: 0

Topological Properties
Globularity: 0.131666	Sterimol/B1: 2.70039	Sterimol/B2: 4.24164	Sterimol/B3: 4.32294
Sterimol/B4: 4.91539	Sterimol/L: 13.0353

Surface and Volume Properties
Accessible surface: 444.916	Positive charged surface: 282.954	Negative charged surface: 161.962	Volume: 223
Hydrophobic surface: 318.195	Hydrophilic surface: 126.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02649275
PUBCHEM-ZINC00277886