MMsINC Database Search


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MMsINC code: MMs01915861

Type: Neutral
Formula: C₁₅H₁₅N₃O₅

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=C(Nc1cc(ccc1)C(O)=O)C

InChI:

InChI=1/C15H15N3O5/c1-8(16-10-6-4-5-9(7-10)14(21)22)11-12(19)17(2)15(23)18(3)13(11)20/h4-7,16H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6631 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -2.46433	SlogP: 1.1211	Reactive groups: 0

Topological Properties
Globularity: 0.0685494	Sterimol/B1: 2.05911	Sterimol/B2: 2.21783	Sterimol/B3: 4.82782
Sterimol/B4: 7.32357	Sterimol/L: 16.0537

Surface and Volume Properties
Accessible surface: 531.998	Positive charged surface: 356.569	Negative charged surface: 175.429	Volume: 279
Hydrophobic surface: 338.818	Hydrophilic surface: 193.18

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01915862
IBS-ZINC05030177