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MMsINC code: MMs03619720

Type: Neutral
Formula: C₁₃H₁₇N₃O₅

SMILES:

OC(=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)/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6703 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -3.46023	SlogP: 2.2156	Reactive groups: 0

Topological Properties
Globularity: 0.0537913	Sterimol/B1: 2.48653	Sterimol/B2: 2.51463	Sterimol/B3: 4.09022
Sterimol/B4: 7.2637	Sterimol/L: 16.1368

Surface and Volume Properties
Accessible surface: 522.474	Positive charged surface: 277.036	Negative charged surface: 245.438	Volume: 263.5
Hydrophobic surface: 276.49	Hydrophilic surface: 245.984

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03619721
PUBCHEM-ZINC06224699