MMsINC Database Search


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MMsINC code: MMs01334033

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=O)NC12CCCCCC2

InChI:

InChI=1/C16H19N3O4/c20-14-16(9-3-1-2-4-10-16)17-15(21)18(14)11-12-5-7-13(8-6-12)19(22)23/h5-8H,1-4,9-11H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.176 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -4.57898	SlogP: 3.006	Reactive groups: 0

Topological Properties
Globularity: 0.107202	Sterimol/B1: 2.74154	Sterimol/B2: 3.32205	Sterimol/B3: 4.82704
Sterimol/B4: 5.33462	Sterimol/L: 15.4254

Surface and Volume Properties
Accessible surface: 523.65	Positive charged surface: 296.483	Negative charged surface: 227.167	Volume: 287
Hydrophobic surface: 360.719	Hydrophilic surface: 162.931

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: no related molecules available.