MMsINC Database Search


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MMsINC code: MMs00287300

Type: Neutral
Formula: C₁₂H₁₇N₂O₃+

SMILES:

O1CC[N+](CC1)(Cc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C12H17N2O3/c1-14(6-8-17-9-7-14)10-11-2-4-12(5-3-11)13(15)16/h2-5H,6-10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.736 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.20766	SlogP: 1.838	Reactive groups: 0

Topological Properties
Globularity: 0.1436	Sterimol/B1: 2.59061	Sterimol/B2: 2.77345	Sterimol/B3: 4.62297
Sterimol/B4: 5.17289	Sterimol/L: 13.5806

Surface and Volume Properties
Accessible surface: 425.977	Positive charged surface: 281.155	Negative charged surface: 144.822	Volume: 225
Hydrophobic surface: 300.646	Hydrophilic surface: 125.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.