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MMsINC code: MMs02235219

Type: Ionized
Formula: C₁₆H₁₈N₃O₃+

SMILES:

Oc1ccccc1\C=N\NC(=O)C([NH3+])Cc1ccc(O)cc1

InChI:

InChI=1/C16H17N3O3/c17-14(9-11-5-7-13(20)8-6-11)16(22)19-18-10-12-3-1-2-4-15(12)21/h1-8,10,14,20-21H,9,17H2,(H,19,22)/p+1/b18-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.721 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -2.54269	SlogP: 0.40107	Reactive groups: 0

Topological Properties
Globularity: 0.0322736	Sterimol/B1: 2.67038	Sterimol/B2: 3.10185	Sterimol/B3: 3.59235
Sterimol/B4: 5.45414	Sterimol/L: 19.0905

Surface and Volume Properties
Accessible surface: 561.606	Positive charged surface: 351.516	Negative charged surface: 210.09	Volume: 289.625
Hydrophobic surface: 363.08	Hydrophilic surface: 198.526

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02235218
NCID-ZINC01576690