MMsINC Database Search


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MMsINC code: MMs00483244

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

OCC(NC(=O)C(N)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)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8914 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -1.35986	SlogP: -1.48123	Reactive groups: 0

Topological Properties
Globularity: 0.0738971	Sterimol/B1: 3.37719	Sterimol/B2: 3.48706	Sterimol/B3: 3.72259
Sterimol/B4: 4.68757	Sterimol/L: 14.5771

Surface and Volume Properties
Accessible surface: 481.559	Positive charged surface: 312.936	Negative charged surface: 168.622	Volume: 239.25
Hydrophobic surface: 266.204	Hydrophilic surface: 215.355

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00483245
BACHEM-ZINC02508281