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MMsINC code: MMs02328444

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OCCNC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C13H14N2O2/c16-9-8-14-13(17)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,16H,8-9H2,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7531 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -3.10353	SlogP: 1.9536	Reactive groups: 0

Topological Properties
Globularity: 0.021191	Sterimol/B1: 2.89347	Sterimol/B2: 3.10961	Sterimol/B3: 3.26234
Sterimol/B4: 6.70183	Sterimol/L: 14.4243

Surface and Volume Properties
Accessible surface: 463.983	Positive charged surface: 292.412	Negative charged surface: 160.5	Volume: 223
Hydrophobic surface: 357.308	Hydrophilic surface: 106.675

Pharmacophoric Properties
Hydrogen bond donors: 3	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.