MMsINC Database Search


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MMsINC code: MMs00124955

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(CC(=O)NCc1ccncc1)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0035 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.16797	SlogP: 2.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0397415	Sterimol/B1: 2.57253	Sterimol/B2: 3.62271	Sterimol/B3: 3.62296
Sterimol/B4: 7.24604	Sterimol/L: 16.3075

Surface and Volume Properties
Accessible surface: 540.505	Positive charged surface: 390.525	Negative charged surface: 149.979	Volume: 264.5
Hydrophobic surface: 452.087	Hydrophilic surface: 88.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.