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MMsINC code: MMs02965884

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1cc(ccc1)C(O)=O)c(cnc2C)CO

InChI:

InChI=1/C18H15N3O5/c1-9-15-13(11(8-22)7-20-9)6-14(16(19)23)17(26-15)21-12-4-2-3-10(5-12)18(24)25/h2-7,22H,8H2,1H3,(H2,19,23)(H,24,25)/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1942 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -3.77345	SlogP: 1.83822	Reactive groups: 0

Topological Properties
Globularity: 0.106199	Sterimol/B1: 2.4065	Sterimol/B2: 3.10103	Sterimol/B3: 5.26973
Sterimol/B4: 9.3006	Sterimol/L: 16.2492

Surface and Volume Properties
Accessible surface: 569.284	Positive charged surface: 369.821	Negative charged surface: 199.463	Volume: 309.375
Hydrophobic surface: 300.671	Hydrophilic surface: 268.613

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02965885
PUBCHEM-ZINC02952906