MMsINC Database Search


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MMsINC code: MMs02701731

Type: Neutral
Formula: C₁₅H₁₉N₃O₅

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H19N3O5/c1-2-23-15(20)17-9-7-16(8-10-17)14(19)11-12-5-3-4-6-13(12)18(21)22/h3-6H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4092 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -2.89617	SlogP: 1.43797	Reactive groups: 0

Topological Properties
Globularity: 0.0779716	Sterimol/B1: 2.31008	Sterimol/B2: 4.13204	Sterimol/B3: 4.44662
Sterimol/B4: 5.513	Sterimol/L: 18.0352

Surface and Volume Properties
Accessible surface: 556.451	Positive charged surface: 366.466	Negative charged surface: 189.985	Volume: 291.75
Hydrophobic surface: 415.732	Hydrophilic surface: 140.719

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: no related molecules available.