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MMsINC code: MMs03641524

Type: Neutral
Formula: C₁₃H₁₇N₃O₅

SMILES:

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

InChI:

InChI=1/C13H17N3O5/c1-8(2)7-11(12(17)18)15-13(19)14-9-3-5-10(6-4-9)16(20)21/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3669 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -3.77368	SlogP: 2.2156	Reactive groups: 0

Topological Properties
Globularity: 0.0659144	Sterimol/B1: 1.969	Sterimol/B2: 3.19883	Sterimol/B3: 4.76545
Sterimol/B4: 6.56883	Sterimol/L: 16.2439

Surface and Volume Properties
Accessible surface: 528.861	Positive charged surface: 288.429	Negative charged surface: 240.432	Volume: 265
Hydrophobic surface: 272.265	Hydrophilic surface: 256.596

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03641525
PUBCHEM-ZINC06256070