MMsINC Database Search


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MMsINC code: MMs00077469

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1N(NC(=O)c2c1cccc2)CCC(OCC)=O

InChI:

InChI=1/C13H14N2O4/c1-2-19-11(16)7-8-15-13(18)10-6-4-3-5-9(10)12(17)14-15/h3-6H,2,7-8H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.686 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.44921	SlogP: 0.7404	Reactive groups: 1

Topological Properties
Globularity: 0.0460628	Sterimol/B1: 2.2269	Sterimol/B2: 3.67366	Sterimol/B3: 4.43126
Sterimol/B4: 5.16807	Sterimol/L: 16.8293

Surface and Volume Properties
Accessible surface: 487.051	Positive charged surface: 306.374	Negative charged surface: 180.677	Volume: 239.375
Hydrophobic surface: 326.75	Hydrophilic surface: 160.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.