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MMsINC code: MMs03619721

Type: Ionized
Formula: C₁₃H₁₆N₃O₅-

SMILES:

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

InChI:

InChI=1/C13H17N3O5/c1-3-8(2)11(12(17)18)15-13(19)14-9-4-6-10(7-5-9)16(20)21/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,14,15,19)/p-1/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6883 kcal/mol

Physical Properties
Molecular Weight: 294.287 g/mol	logS: -3.72068	SlogP: 0.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0733484	Sterimol/B1: 2.5022	Sterimol/B2: 3.01227	Sterimol/B3: 4.04969
Sterimol/B4: 7.55374	Sterimol/L: 15.3154

Surface and Volume Properties
Accessible surface: 521.996	Positive charged surface: 260.166	Negative charged surface: 261.83	Volume: 267
Hydrophobic surface: 277.992	Hydrophilic surface: 244.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03619720
PUBCHEM-ZINC06224699