MMsINC Database Search


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MMsINC code: MMs02680532

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1c(nnc1C)-c1cc(OC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C17H16N2O3/c1-12-18-19-17(22-12)14-8-9-15(16(10-14)20-2)21-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6736 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.21286	SlogP: 3.89902	Reactive groups: 0

Topological Properties
Globularity: 0.0388766	Sterimol/B1: 2.41906	Sterimol/B2: 3.61764	Sterimol/B3: 3.61804
Sterimol/B4: 7.64687	Sterimol/L: 18.6247

Surface and Volume Properties
Accessible surface: 566.832	Positive charged surface: 351.968	Negative charged surface: 214.864	Volume: 286.75
Hydrophobic surface: 477.104	Hydrophilic surface: 89.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.