MMsINC Database Search


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MMsINC code: MMs02284530

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1NC(=O)N(C=C1c1ccccc1)COCCO

InChI:

InChI=1/C13H14N2O4/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6469 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.73015	SlogP: 0.5457	Reactive groups: 0

Topological Properties
Globularity: 0.161698	Sterimol/B1: 3.03788	Sterimol/B2: 3.65118	Sterimol/B3: 3.68032
Sterimol/B4: 5.9835	Sterimol/L: 13.6503

Surface and Volume Properties
Accessible surface: 491.546	Positive charged surface: 320.991	Negative charged surface: 170.555	Volume: 238.375
Hydrophobic surface: 310.699	Hydrophilic surface: 180.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.