MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03168103

Type: Ionized
Formula: C₁₂H₁₈N₃O₃+

SMILES:

OCC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)N

InChI:

InChI=1/C12H17N3O3/c13-9(6-8-4-2-1-3-5-8)12(18)15-10(7-16)11(14)17/h1-5,9-10,16H,6-7,13H2,(H2,14,17)(H,15,18)/p+1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2059 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -1.33547	SlogP: -2.19803	Reactive groups: 0

Topological Properties
Globularity: 0.11195	Sterimol/B1: 3.37099	Sterimol/B2: 3.60615	Sterimol/B3: 3.8684
Sterimol/B4: 4.80071	Sterimol/L: 14.7665

Surface and Volume Properties
Accessible surface: 492.608	Positive charged surface: 331.942	Negative charged surface: 160.666	Volume: 245.75
Hydrophobic surface: 274.352	Hydrophilic surface: 218.256

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03168102
PUBCHEM-ZINC04764199