MMsINC Database Search


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MMsINC code: MMs01389398

Type: Neutral
Formula: C₁₅H₁₅N₃O₄

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)c1ccc[n+]([O-])c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.249 kcal/mol

Physical Properties
Molecular Weight: 301.302 g/mol	logS: -2.23506	SlogP: 0.5112	Reactive groups: 0

Topological Properties
Globularity: 0.0505487	Sterimol/B1: 2.8321	Sterimol/B2: 2.97179	Sterimol/B3: 4.19242
Sterimol/B4: 5.41716	Sterimol/L: 16.5792

Surface and Volume Properties
Accessible surface: 518.461	Positive charged surface: 282.984	Negative charged surface: 235.477	Volume: 270.625
Hydrophobic surface: 406.547	Hydrophilic surface: 111.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.