MMsINC Database Search


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MMsINC code: MMs02688439

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1nc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3525 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.1504	SlogP: 2.67944	Reactive groups: 0

Topological Properties
Globularity: 0.0102398	Sterimol/B1: 2.38505	Sterimol/B2: 2.70417	Sterimol/B3: 2.71252
Sterimol/B4: 6.86834	Sterimol/L: 16.4097

Surface and Volume Properties
Accessible surface: 506.549	Positive charged surface: 321.826	Negative charged surface: 184.723	Volume: 253.75
Hydrophobic surface: 399.408	Hydrophilic surface: 107.141

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.