MMsINC Database Search


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MMsINC code: MMs00799464

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O(C(=O)CC)c1ccc(cc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C15H14N2O3/c1-2-14(18)20-13-7-5-11(6-8-13)15(19)17-12-4-3-9-16-10-12/h3-10H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7881 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.65202	SlogP: 2.6493	Reactive groups: 0

Topological Properties
Globularity: 0.0276793	Sterimol/B1: 2.43262	Sterimol/B2: 3.26151	Sterimol/B3: 4.22609
Sterimol/B4: 4.26643	Sterimol/L: 18.4873

Surface and Volume Properties
Accessible surface: 525.487	Positive charged surface: 336.534	Negative charged surface: 188.953	Volume: 256
Hydrophobic surface: 412.666	Hydrophilic surface: 112.821

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.