MMsINC Database Search


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MMsINC code: MMs00920178

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

o1cccc1-c1onc(c1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H14N2O3/c19-16(17-9-8-12-5-2-1-3-6-12)13-11-15(21-18-13)14-7-4-10-20-14/h1-7,10-11H,8-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1205 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.12228	SlogP: 2.90707	Reactive groups: 0

Topological Properties
Globularity: 0.0304912	Sterimol/B1: 2.93131	Sterimol/B2: 3.61685	Sterimol/B3: 3.62313
Sterimol/B4: 4.0063	Sterimol/L: 19.5821

Surface and Volume Properties
Accessible surface: 549.984	Positive charged surface: 291.911	Negative charged surface: 258.073	Volume: 266
Hydrophobic surface: 458.347	Hydrophilic surface: 91.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.