MMsINC Database Search


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MMsINC code: MMs02633916

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C13H14N2O3/c1-2-9(16)7-8-15-13(18)11-6-4-3-5-10(11)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)=47.0202 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.25431	SlogP: 1.1564	Reactive groups: 1

Topological Properties
Globularity: 0.0444852	Sterimol/B1: 2.84371	Sterimol/B2: 3.4148	Sterimol/B3: 3.7941
Sterimol/B4: 5.09346	Sterimol/L: 15.7493

Surface and Volume Properties
Accessible surface: 467.481	Positive charged surface: 290.101	Negative charged surface: 177.379	Volume: 232
Hydrophobic surface: 319.442	Hydrophilic surface: 148.039

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.