MMsINC Database Search


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MMsINC code: MMs00579248

Type: Neutral
Formula: C₁₅H₁₅N₃O₄

SMILES:

o1nc(C(=O)NCc2ccccc2)c(NC(=O)C)c1C(=O)C

InChI:

InChI=1/C15H15N3O4/c1-9(19)14-12(17-10(2)20)13(18-22-14)15(21)16-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,21)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5184 kcal/mol

Physical Properties
Molecular Weight: 301.302 g/mol	logS: -2.77282	SlogP: 2.032	Reactive groups: 0

Topological Properties
Globularity: 0.0540375	Sterimol/B1: 2.05656	Sterimol/B2: 3.57962	Sterimol/B3: 3.79823
Sterimol/B4: 8.68433	Sterimol/L: 16.0421

Surface and Volume Properties
Accessible surface: 550.182	Positive charged surface: 324.748	Negative charged surface: 225.434	Volume: 275.75
Hydrophobic surface: 408.118	Hydrophilic surface: 142.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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.