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MMsINC code: MMs01084211

Type: Neutral
Formula: C₁₅H₁₅N₃O₅

SMILES:

O=C1NC(=O)NC(=C1)C(=O)NCC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C15H15N3O5/c19-12-7-11(17-15(23)18-12)14(22)16-8-10(6-13(20)21)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,16,22)(H,20,21)(H2,17,18,19,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.26155 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -2.46611	SlogP: 0.0844	Reactive groups: 0

Topological Properties
Globularity: 0.0674529	Sterimol/B1: 2.75718	Sterimol/B2: 3.48936	Sterimol/B3: 3.53947
Sterimol/B4: 6.84519	Sterimol/L: 16.3952

Surface and Volume Properties
Accessible surface: 542.43	Positive charged surface: 306.012	Negative charged surface: 236.417	Volume: 278.375
Hydrophobic surface: 262.388	Hydrophilic surface: 280.042

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs01084212
CHEMSTAR-ZINC03148583