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MMsINC code: MMs00567902

Type: Neutral
Formula: C₁₅H₁₉N₃O₅

SMILES:

O(C(=O)CC(N1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C15H19N3O5/c1-23-14(19)10-13(17-8-2-3-9-17)15(20)16-11-4-6-12(7-5-11)18(21)22/h4-7,13H,2-3,8-10H2,1H3,(H,16,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8075 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -3.11756	SlogP: 1.5608	Reactive groups: 1

Topological Properties
Globularity: 0.122396	Sterimol/B1: 2.37616	Sterimol/B2: 2.49522	Sterimol/B3: 5.02852
Sterimol/B4: 9.27398	Sterimol/L: 15.6439

Surface and Volume Properties
Accessible surface: 558.481	Positive charged surface: 358.194	Negative charged surface: 200.287	Volume: 293
Hydrophobic surface: 429.155	Hydrophilic surface: 129.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00567903
CHEMBLOCK-ZINC04653653