MMsINC Database Search


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MMsINC code: MMs00281378

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCOC)c1C

InChI:

InChI=1/C14H16N2O3/c1-10-12(14(17)15-8-9-18-2)13(16-19-10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0338 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.02857	SlogP: 2.02622	Reactive groups: 0

Topological Properties
Globularity: 0.0868871	Sterimol/B1: 2.52216	Sterimol/B2: 3.4424	Sterimol/B3: 3.90989
Sterimol/B4: 8.71508	Sterimol/L: 14.2829

Surface and Volume Properties
Accessible surface: 505.375	Positive charged surface: 319.635	Negative charged surface: 185.74	Volume: 252.875
Hydrophobic surface: 436.218	Hydrophilic surface: 69.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.