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MMsINC code: MMs03470236

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

OC(=O)c1[nH]c(cn1)CC(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C14H15N3O4/c18-13(19)11(15-7-9-4-2-1-3-5-9)6-10-8-16-12(17-10)14(20)21/h1-5,8,11,15H,6-7H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7227 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -1.50895	SlogP: 1.15977	Reactive groups: 0

Topological Properties
Globularity: 0.0721771	Sterimol/B1: 3.04009	Sterimol/B2: 3.26864	Sterimol/B3: 3.4377
Sterimol/B4: 8.65241	Sterimol/L: 14.3094

Surface and Volume Properties
Accessible surface: 520.799	Positive charged surface: 317.152	Negative charged surface: 203.646	Volume: 262.125
Hydrophobic surface: 284.896	Hydrophilic surface: 235.903

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs03470237
PUBCHEM-ZINC05974535