MMsINC Database Search


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MMsINC code: MMs01342798

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC1

InChI:

InChI=1/C13H13N3O5/c1-21-12(19)8-2-4-9(5-3-8)15-10(17)7-16-11(18)6-14-13(16)20/h2-5H,6-7H2,1H3,(H,14,20)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0584 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -2.41265	SlogP: -0.0365	Reactive groups: 0

Topological Properties
Globularity: 0.0423543	Sterimol/B1: 3.04823	Sterimol/B2: 3.4216	Sterimol/B3: 4.29174
Sterimol/B4: 4.86593	Sterimol/L: 17.1908

Surface and Volume Properties
Accessible surface: 515.921	Positive charged surface: 346.64	Negative charged surface: 169.281	Volume: 254.125
Hydrophobic surface: 299.549	Hydrophilic surface: 216.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.