MMsINC Database Search


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MMsINC code: MMs00664492

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(CC(=O)Nc1ccc(NC(=O)C(C)C)cc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H19N3O5/c1-12(2)18(23)20-14-9-7-13(8-10-14)19-17(22)11-26-16-6-4-3-5-15(16)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.689 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.83491	SlogP: 3.2068	Reactive groups: 0

Topological Properties
Globularity: 0.0266288	Sterimol/B1: 2.37165	Sterimol/B2: 4.27085	Sterimol/B3: 4.88153
Sterimol/B4: 5.0997	Sterimol/L: 20.6494

Surface and Volume Properties
Accessible surface: 628.704	Positive charged surface: 362.367	Negative charged surface: 266.337	Volume: 323.875
Hydrophobic surface: 437.13	Hydrophilic surface: 191.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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.