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MMsINC code: MMs02353533

Type: Ionized
Formula: C₁₁H₁₆N₃O₃+

SMILES:

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

InChI:

InChI=1/C11H15N3O3/c12-6-10(16)14-9(11(13)17)5-7-1-3-8(15)4-2-7/h1-4,9,15H,5-6,12H2,(H2,13,17)(H,14,16)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6859 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -1.17606	SlogP: -1.85333	Reactive groups: 0

Topological Properties
Globularity: 0.168898	Sterimol/B1: 2.4874	Sterimol/B2: 4.55054	Sterimol/B3: 4.74699
Sterimol/B4: 5.7804	Sterimol/L: 11.4524

Surface and Volume Properties
Accessible surface: 468.074	Positive charged surface: 319.054	Negative charged surface: 149.02	Volume: 227.5
Hydrophobic surface: 209.387	Hydrophilic surface: 258.687

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02353532
NCID-ZINC01730670