MMsINC Database Search


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MMsINC code: MMs03576980

Type: Neutral
Formula: C₁₄H₁₉N₃O₅

SMILES:

O(C(=O)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(CC)C)C

InChI:

InChI=1/C14H19N3O5/c1-4-9(2)12(13(18)22-3)16-14(19)15-10-5-7-11(8-6-10)17(20)21/h5-9,12H,4H2,1-3H3,(H2,15,16,19)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4324 kcal/mol

Physical Properties
Molecular Weight: 309.322 g/mol	logS: -3.87256	SlogP: 2.304	Reactive groups: 0

Topological Properties
Globularity: 0.0896783	Sterimol/B1: 2.48027	Sterimol/B2: 2.98636	Sterimol/B3: 4.80781
Sterimol/B4: 7.04047	Sterimol/L: 17.1889

Surface and Volume Properties
Accessible surface: 551.643	Positive charged surface: 330.061	Negative charged surface: 221.582	Volume: 281.625
Hydrophobic surface: 355.63	Hydrophilic surface: 196.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.