MMsINC Database Search


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MMsINC code: MMs02689987

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1c(ccc(OC)c1OC)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N2O3/c1-19-13-9-8-10(14(20-2)15(13)21-3)16-17-11-6-4-5-7-12(11)18-16/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)=94.4665 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.64138	SlogP: 3.2557	Reactive groups: 0

Topological Properties
Globularity: 0.0405052	Sterimol/B1: 2.30061	Sterimol/B2: 3.09775	Sterimol/B3: 3.44562
Sterimol/B4: 6.86147	Sterimol/L: 15.7331

Surface and Volume Properties
Accessible surface: 525.643	Positive charged surface: 394.002	Negative charged surface: 131.641	Volume: 274.125
Hydrophobic surface: 482.689	Hydrophilic surface: 42.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.