MMsINC Database Search


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MMsINC code: MMs02082710

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

OCCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C12H15N3O4/c13-10(17)8-2-4-9(5-3-8)15-12(19)11(18)14-6-1-7-16/h2-5,16H,1,6-7H2,(H2,13,17)(H,14,18)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4046 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.01089	SlogP: -0.7774	Reactive groups: 0

Topological Properties
Globularity: 0.0126267	Sterimol/B1: 2.29113	Sterimol/B2: 2.60063	Sterimol/B3: 3.24667
Sterimol/B4: 5.21833	Sterimol/L: 18.9175

Surface and Volume Properties
Accessible surface: 510.1	Positive charged surface: 334.472	Negative charged surface: 175.629	Volume: 241.5
Hydrophobic surface: 255.327	Hydrophilic surface: 254.773

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.