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MMsINC code: MMs02625617

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O1c2c(COC1)cccc2C(C)c1[nH]cnc1

InChI:

InChI=1/C13H14N2O2/c1-9(12-5-14-7-15-12)11-4-2-3-10-6-16-8-17-13(10)11/h2-5,7,9H,6,8H2,1H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0786 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.16764	SlogP: 2.6944	Reactive groups: 0

Topological Properties
Globularity: 0.20557	Sterimol/B1: 2.23623	Sterimol/B2: 4.8841	Sterimol/B3: 4.95952
Sterimol/B4: 5.84277	Sterimol/L: 12.0292

Surface and Volume Properties
Accessible surface: 436.271	Positive charged surface: 333.472	Negative charged surface: 102.799	Volume: 221.75
Hydrophobic surface: 315.456	Hydrophilic surface: 120.815

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02625618
PUBCHEM-ZINC00002610