MMsINC Database Search


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MMsINC code: MMs02289677

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C)c1ccc(OC)cc1C=1NC(=O)c2c(N=1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8198 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.06011	SlogP: 2.5255	Reactive groups: 0

Topological Properties
Globularity: 0.00694051	Sterimol/B1: 2.37456	Sterimol/B2: 2.37748	Sterimol/B3: 3.7106
Sterimol/B4: 7.08859	Sterimol/L: 15.6506

Surface and Volume Properties
Accessible surface: 500.673	Positive charged surface: 340.393	Negative charged surface: 160.279	Volume: 264.25
Hydrophobic surface: 416.15	Hydrophilic surface: 84.523

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.