MMsINC Database Search


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MMsINC code: MMs00075670

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O1C(Nc2nc(ccc2)C)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C16H16N2O4/c1-9-5-4-6-12(17-9)18-15-10-7-8-11(20-2)14(21-3)13(10)16(19)22-15/h4-8,15H,1-3H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8759 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.82781	SlogP: 2.78382	Reactive groups: 0

Topological Properties
Globularity: 0.0517191	Sterimol/B1: 2.51401	Sterimol/B2: 3.33414	Sterimol/B3: 4.72269
Sterimol/B4: 6.29028	Sterimol/L: 16.0039

Surface and Volume Properties
Accessible surface: 536.412	Positive charged surface: 373.456	Negative charged surface: 162.956	Volume: 278
Hydrophobic surface: 427.082	Hydrophilic surface: 109.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.