MMsINC Database Search


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MMsINC code: MMs02702712

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)C)ccc1)cc(OC)cc2

InChI:

InChI=1/C16H14N2O3/c1-10(19)17-12-5-3-4-11(8-12)16-18-14-9-13(20-2)6-7-15(14)21-16/h3-9H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2842 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.96038	SlogP: 3.4618	Reactive groups: 0

Topological Properties
Globularity: 0.00775355	Sterimol/B1: 2.39681	Sterimol/B2: 2.55074	Sterimol/B3: 2.62
Sterimol/B4: 8.06375	Sterimol/L: 17.3246

Surface and Volume Properties
Accessible surface: 528.886	Positive charged surface: 341.756	Negative charged surface: 187.13	Volume: 265.75
Hydrophobic surface: 427.144	Hydrophilic surface: 101.742

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.