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MMsINC code: MMs01958739

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

Oc1ccc(cc1)C(NC(=O)CN1C=Nc2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C18H15N3O5/c22-12-7-5-11(6-8-12)16(18(25)26)20-15(23)9-21-10-19-14-4-2-1-3-13(14)17(21)24/h1-8,10,16,22H,9H2,(H,20,23)(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.296 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -3.5561	SlogP: 1.5454	Reactive groups: 0

Topological Properties
Globularity: 0.0666014	Sterimol/B1: 2.6225	Sterimol/B2: 3.13263	Sterimol/B3: 4.34726
Sterimol/B4: 6.30296	Sterimol/L: 18.7266

Surface and Volume Properties
Accessible surface: 594.57	Positive charged surface: 344.077	Negative charged surface: 250.493	Volume: 311
Hydrophobic surface: 360	Hydrophilic surface: 234.57

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

MMs01958740
IBS-ZINC06624610