MMsINC Database Search


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MMsINC code: MMs00526082

Type: Neutral
Formula: C₇H₁₀N₂O₄

SMILES:

O=C1NC(=O)N(C=C1)CC(O)CO

InChI:

InChI=1/C7H10N2O4/c10-4-5(11)3-9-2-1-6(12)8-7(9)13/h1-2,5,10-11H,3-4H2,(H,8,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.06573 kcal/mol

Physical Properties
Molecular Weight: 186.167 g/mol	logS: 0.09802	SlogP: -1.5949	Reactive groups: 0

Topological Properties
Globularity: 0.0801639	Sterimol/B1: 2.43712	Sterimol/B2: 2.82907	Sterimol/B3: 3.05284
Sterimol/B4: 5.22065	Sterimol/L: 12.3771

Surface and Volume Properties
Accessible surface: 356.164	Positive charged surface: 226.221	Negative charged surface: 129.943	Volume: 158
Hydrophobic surface: 150.94	Hydrophilic surface: 205.224

Pharmacophoric Properties
Hydrogen bond donors: 3	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.