MMsINC Database Search


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MMsINC code: MMs03781511

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

O=C1NC(=O)N(C=C1C)COC(C=C)CO

InChI:

InChI=1/C10H14N2O4/c1-3-8(5-13)16-6-12-4-7(2)9(14)11-10(12)15/h3-4,8,13H,1,5-6H2,2H3,(H,11,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7517 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -0.46584	SlogP: -0.037	Reactive groups: 0

Topological Properties
Globularity: 0.260285	Sterimol/B1: 2.24733	Sterimol/B2: 2.9354	Sterimol/B3: 5.4449
Sterimol/B4: 6.50722	Sterimol/L: 12.1908

Surface and Volume Properties
Accessible surface: 431.955	Positive charged surface: 276.575	Negative charged surface: 155.379	Volume: 207.875
Hydrophobic surface: 213.97	Hydrophilic surface: 217.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.