MMsINC Database Search


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MMsINC code: MMs00116879

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCC)cccc2

InChI:

InChI=1/C13H14N2O3/c1-3-14-12(17)10-11(16)8-6-4-5-7-9(8)15(2)13(10)18/h4-7,16H,3H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0313 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.29265	SlogP: 1.0682	Reactive groups: 0

Topological Properties
Globularity: 0.055431	Sterimol/B1: 2.29229	Sterimol/B2: 4.36473	Sterimol/B3: 4.80412
Sterimol/B4: 5.17	Sterimol/L: 14.4783

Surface and Volume Properties
Accessible surface: 460.643	Positive charged surface: 302.796	Negative charged surface: 157.847	Volume: 230.375
Hydrophobic surface: 331.182	Hydrophilic surface: 129.461

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.