MMsINC Database Search


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MMsINC code: MMs00124756

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)Nc1cccnc1

InChI:

InChI=1/C15H16N2O4/c1-19-12-8-14(21-3)13(20-2)7-11(12)15(18)17-10-5-4-6-16-9-10/h4-9H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.588 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.24787	SlogP: 2.3597	Reactive groups: 0

Topological Properties
Globularity: 0.0208374	Sterimol/B1: 2.43148	Sterimol/B2: 2.4749	Sterimol/B3: 2.94037
Sterimol/B4: 9.71766	Sterimol/L: 16.3728

Surface and Volume Properties
Accessible surface: 528.224	Positive charged surface: 430.186	Negative charged surface: 98.0375	Volume: 270
Hydrophobic surface: 460.82	Hydrophilic surface: 67.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.