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MMsINC code: MMs00821936

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C\C1CCC=CC1

InChI:

InChI=1/C14H16N2O3/c17-11-6-7-12(13(18)8-11)14(19)16-15-9-10-4-2-1-3-5-10/h1-2,6-10,17-18H,3-5H2,(H,16,19)/b15-9+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3766 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -1.73655	SlogP: 2.1697	Reactive groups: 0

Topological Properties
Globularity: 0.0439614	Sterimol/B1: 2.51232	Sterimol/B2: 3.0854	Sterimol/B3: 4.08194
Sterimol/B4: 5.8502	Sterimol/L: 17.1405

Surface and Volume Properties
Accessible surface: 506.383	Positive charged surface: 332.703	Negative charged surface: 173.68	Volume: 249.75
Hydrophobic surface: 317.743	Hydrophilic surface: 188.64

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.