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MMsINC code: MMs00045341

Type: Neutral
Formula: C₁₃H₁₅N₂O₂+

SMILES:

OCc1c([O-])c([nH+]cc1C[n+]1ccccc1)C

InChI:

InChI=1/C13H14N2O2/c1-10-13(17)12(9-16)11(7-14-10)8-15-5-3-2-4-6-15/h2-7,16H,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7421 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -0.46464	SlogP: 1.31382	Reactive groups: 0

Topological Properties
Globularity: 0.15392	Sterimol/B1: 2.48823	Sterimol/B2: 3.69289	Sterimol/B3: 4.76608
Sterimol/B4: 4.99279	Sterimol/L: 12.7072

Surface and Volume Properties
Accessible surface: 431.588	Positive charged surface: 301.121	Negative charged surface: 130.467	Volume: 226.375
Hydrophobic surface: 288.837	Hydrophilic surface: 142.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 2
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.