MMsINC Database Search


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MMsINC code: MMs02609531

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(c1ccccc1C(OC)=O)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H14N2O3/c1-9-8-10(2)16-14(15-9)19-12-7-5-4-6-11(12)13(17)18-3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4048 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -3.6807	SlogP: 2.67234	Reactive groups: 0

Topological Properties
Globularity: 0.236835	Sterimol/B1: 2.00219	Sterimol/B2: 4.46723	Sterimol/B3: 6.38098
Sterimol/B4: 6.539	Sterimol/L: 12.657

Surface and Volume Properties
Accessible surface: 501.824	Positive charged surface: 338.386	Negative charged surface: 163.438	Volume: 245.625
Hydrophobic surface: 457.157	Hydrophilic surface: 44.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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.