MMsINC Database Search


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MMsINC code: MMs00820258

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

OCCN1CCN(CC1)C\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H21N3O3/c19-13-12-17-10-8-16(9-11-17)7-3-5-14-4-1-2-6-15(14)18(20)21/h1-6,19H,7-13H2/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.999 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -2.39657	SlogP: 1.2179	Reactive groups: 0

Topological Properties
Globularity: 0.0418615	Sterimol/B1: 2.54515	Sterimol/B2: 3.24687	Sterimol/B3: 3.48873
Sterimol/B4: 6.75851	Sterimol/L: 16.3185

Surface and Volume Properties
Accessible surface: 553.394	Positive charged surface: 370.938	Negative charged surface: 182.455	Volume: 283.625
Hydrophobic surface: 411.602	Hydrophilic surface: 141.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00820259
CHEMBRIDGE-ZINC04987152