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MMsINC code: MMs00567888

Type: Neutral
Formula: C₁₅H₂₁N₃O₅

SMILES:

O(C(=O)CC(N(CC)CC)C(=O)Nc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C15H21N3O5/c1-4-17(5-2)13(10-14(19)23-3)15(20)16-11-8-6-7-9-12(11)18(21)22/h6-9,13H,4-5,10H2,1-3H3,(H,16,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.9 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -3.2196	SlogP: 1.8068	Reactive groups: 1

Topological Properties
Globularity: 0.147421	Sterimol/B1: 2.55091	Sterimol/B2: 3.94089	Sterimol/B3: 4.14006
Sterimol/B4: 7.33904	Sterimol/L: 15.5045

Surface and Volume Properties
Accessible surface: 546.472	Positive charged surface: 360.89	Negative charged surface: 185.582	Volume: 298.875
Hydrophobic surface: 410.787	Hydrophilic surface: 135.685

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

MMs00567889
CHEMBLOCK-ZINC04653646