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MMsINC code: MMs00488275

Type: Ionized
Formula: C₁₅H₁₈N₃O₄+

SMILES:

O1CC[NH+](CC1)Cc1n(c2c(c1)cc([N+](=O)[O-])cc2)C(=O)C

InChI:

InChI=1/C15H17N3O4/c1-11(19)17-14(10-16-4-6-22-7-5-16)9-12-8-13(18(20)21)2-3-15(12)17/h2-3,8-9H,4-7,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9041 kcal/mol

Physical Properties
Molecular Weight: 304.326 g/mol	logS: -3.04515	SlogP: 0.8911	Reactive groups: 0

Topological Properties
Globularity: 0.0915831	Sterimol/B1: 2.45006	Sterimol/B2: 3.31605	Sterimol/B3: 4.38033
Sterimol/B4: 8.49673	Sterimol/L: 15.651

Surface and Volume Properties
Accessible surface: 518.022	Positive charged surface: 321.766	Negative charged surface: 190.686	Volume: 280.5
Hydrophobic surface: 375.619	Hydrophilic surface: 142.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00488274
CHEMBLOCK-ZINC00048882