MMsINC Database Search


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MMsINC code: MMs03426694

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

Oc1c(\C=N\OCc2ccccc2)c(cnc1C)CO

InChI:

InChI=1/C15H16N2O3/c1-11-15(19)14(13(9-18)7-16-11)8-17-20-10-12-5-3-2-4-6-12/h2-8,18-19H,9-10H2,1H3/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4484 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -1.85076	SlogP: 2.67142	Reactive groups: 0

Topological Properties
Globularity: 0.0495785	Sterimol/B1: 2.09774	Sterimol/B2: 3.54472	Sterimol/B3: 3.7128
Sterimol/B4: 8.58185	Sterimol/L: 15.7415

Surface and Volume Properties
Accessible surface: 532.642	Positive charged surface: 369.484	Negative charged surface: 163.158	Volume: 265.625
Hydrophobic surface: 403.249	Hydrophilic surface: 129.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.