MMsINC Database Search


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MMsINC code: MMs01382862

Type: Neutral
Formula: C₁₁H₁₁N₃O₆

SMILES:

O(C(=O)c1nc(ccc1)C(OCC(=O)N)=O)CC(=O)N

InChI:

InChI=1/C11H11N3O6/c12-8(15)4-19-10(17)6-2-1-3-7(14-6)11(18)20-5-9(13)16/h1-3H,4-5H2,(H2,12,15)(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2051 kcal/mol

Physical Properties
Molecular Weight: 281.224 g/mol	logS: -1.75316	SlogP: -1.6342	Reactive groups: 0

Topological Properties
Globularity: 0.00951867	Sterimol/B1: 2.3741	Sterimol/B2: 2.37613	Sterimol/B3: 2.56425
Sterimol/B4: 9.4986	Sterimol/L: 13.4272

Surface and Volume Properties
Accessible surface: 504.592	Positive charged surface: 318.957	Negative charged surface: 185.635	Volume: 234.5
Hydrophobic surface: 187.239	Hydrophilic surface: 317.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.