MMsINC Database Search


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MMsINC code: MMs02546322

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

o1c(ccc1COc1cc(ccc1)C)C(=O)NN

InChI:

InChI=1/C13H14N2O3/c1-9-3-2-4-10(7-9)17-8-11-5-6-12(18-11)13(16)15-14/h2-7H,8,14H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6808 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -3.81362	SlogP: 2.03692	Reactive groups: 0

Topological Properties
Globularity: 0.0778707	Sterimol/B1: 2.45857	Sterimol/B2: 2.46853	Sterimol/B3: 4.86655
Sterimol/B4: 5.69905	Sterimol/L: 15.7047

Surface and Volume Properties
Accessible surface: 501.105	Positive charged surface: 299.064	Negative charged surface: 202.041	Volume: 235.875
Hydrophobic surface: 345.237	Hydrophilic surface: 155.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.