MMsINC Database Search


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MMsINC code: MMs01074661

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCc1ccncc1

InChI:

InChI=1/C15H16N2O3/c1-19-13-4-3-12(9-14(13)20-2)15(18)17-10-11-5-7-16-8-6-11/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1006 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.14153	SlogP: 2.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0530618	Sterimol/B1: 1.969	Sterimol/B2: 3.6221	Sterimol/B3: 3.62317
Sterimol/B4: 7.57379	Sterimol/L: 14.8968

Surface and Volume Properties
Accessible surface: 528.595	Positive charged surface: 397.856	Negative charged surface: 130.739	Volume: 263.875
Hydrophobic surface: 447.716	Hydrophilic surface: 80.879

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.