MMsINC Database Search


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MMsINC code: MMs00832870

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O1C(Nc2ncccc2C)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C16H16N2O4/c1-9-5-4-8-17-14(9)18-15-10-6-7-11(20-2)13(21-3)12(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)=68.1104 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.67489	SlogP: 2.78382	Reactive groups: 0

Topological Properties
Globularity: 0.0897286	Sterimol/B1: 2.14337	Sterimol/B2: 3.44912	Sterimol/B3: 5.97013
Sterimol/B4: 6.16521	Sterimol/L: 15.3732

Surface and Volume Properties
Accessible surface: 541.045	Positive charged surface: 386.945	Negative charged surface: 154.1	Volume: 279.25
Hydrophobic surface: 448.585	Hydrophilic surface: 92.46

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.