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MMsINC code: MMs03167743

Type: Ionized
Formula: C₁₃H₁₉N₄O₄+

SMILES:

Oc1ccc(cc1)CC(NC(=O)CNC(=O)C[NH3+])C(=O)N

InChI:

InChI=1/C13H18N4O4/c14-6-11(19)16-7-12(20)17-10(13(15)21)5-8-1-3-9(18)4-2-8/h1-4,10,18H,5-7,14H2,(H2,15,21)(H,16,19)(H,17,20)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8631 kcal/mol

Physical Properties
Molecular Weight: 295.319 g/mol	logS: -1.34863	SlogP: -2.73713	Reactive groups: 0

Topological Properties
Globularity: 0.098956	Sterimol/B1: 2.38132	Sterimol/B2: 4.66529	Sterimol/B3: 5.19753
Sterimol/B4: 7.44629	Sterimol/L: 13.7768

Surface and Volume Properties
Accessible surface: 557.893	Positive charged surface: 382.003	Negative charged surface: 175.891	Volume: 274.875
Hydrophobic surface: 243.298	Hydrophilic surface: 314.595

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03167742
PUBCHEM-ZINC04762511