MMsINC Database Search


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MMsINC code: MMs00483245

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2172 kcal/mol

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

Topological Properties
Globularity: 0.130945	Sterimol/B1: 3.32384	Sterimol/B2: 4.05529	Sterimol/B3: 4.19811
Sterimol/B4: 4.75369	Sterimol/L: 14.434

Surface and Volume Properties
Accessible surface: 491.337	Positive charged surface: 330.16	Negative charged surface: 161.177	Volume: 243.875
Hydrophobic surface: 269.662	Hydrophilic surface: 221.675

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

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Parent related molecule:

MMs00483244
BACHEM-ZINC02508281