MMsINC Database Search


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MMsINC code: MMs00820339

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

O(CC)C(=O)N1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19N3O4/c1-2-21-14(18)16-9-7-15(8-10-16)11-12-3-5-13(6-4-12)17(19)20/h3-6H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4788 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -2.66601	SlogP: 2.1353	Reactive groups: 0

Topological Properties
Globularity: 0.0606408	Sterimol/B1: 2.72353	Sterimol/B2: 3.34846	Sterimol/B3: 3.4826
Sterimol/B4: 7.13763	Sterimol/L: 16.6925

Surface and Volume Properties
Accessible surface: 538.417	Positive charged surface: 356.391	Negative charged surface: 182.026	Volume: 272.375
Hydrophobic surface: 391.273	Hydrophilic surface: 147.144

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

MMs00820340
CHEMBRIDGE-ZINC04987381