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MMsINC code: MMs02086950

Type: Neutral
Formula: C₁₃H₁₉N₃O₄

SMILES:

Oc1ccc(NC(=O)CC(NCCCN)C(O)=O)cc1

InChI:

InChI=1/C13H19N3O4/c14-6-1-7-15-11(13(19)20)8-12(18)16-9-2-4-10(17)5-3-9/h2-5,11,15,17H,1,6-8,14H2,(H,16,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8748 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -0.76285	SlogP: 0.1124	Reactive groups: 0

Topological Properties
Globularity: 0.0705956	Sterimol/B1: 2.63987	Sterimol/B2: 4.46322	Sterimol/B3: 4.94486
Sterimol/B4: 6.45307	Sterimol/L: 14.9118

Surface and Volume Properties
Accessible surface: 544.377	Positive charged surface: 382.797	Negative charged surface: 161.58	Volume: 264.25
Hydrophobic surface: 299.315	Hydrophilic surface: 245.062

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02086951
IFLAB-ZINC05257862