MMsINC Database Search


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MMsINC code: MMs02956311

Type: Neutral
Formula: C₁₅H₁₅N₃O₄

SMILES:

Oc1ccccc1C(=O)NCCOC(=O)Nc1ccncc1

InChI:

InChI=1/C15H15N3O4/c19-13-4-2-1-3-12(13)14(20)17-9-10-22-15(21)18-11-5-7-16-8-6-11/h1-8,19H,9-10H2,(H,17,20)(H,16,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7201 kcal/mol

Physical Properties
Molecular Weight: 301.302 g/mol	logS: -1.98417	SlogP: 1.7657	Reactive groups: 0

Topological Properties
Globularity: 0.0220704	Sterimol/B1: 2.29669	Sterimol/B2: 2.36984	Sterimol/B3: 3.53881
Sterimol/B4: 6.98631	Sterimol/L: 17.3393

Surface and Volume Properties
Accessible surface: 561.653	Positive charged surface: 381.192	Negative charged surface: 180.461	Volume: 276.625
Hydrophobic surface: 411.408	Hydrophilic surface: 150.245

Pharmacophoric Properties
Hydrogen bond donors: 3	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.