MMsINC Database Search


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MMsINC code: MMs02822256

Type: Neutral
Formula: C₈H₁₂N₂O₄

SMILES:

O=C1NC(=O)N(C=C1C)COCCO

InChI:

InChI=1/C8H12N2O4/c1-6-4-10(5-14-3-2-11)8(13)9-7(6)12/h4,11H,2-3,5H2,1H3,(H,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.603361 kcal/mol

Physical Properties
Molecular Weight: 200.194 g/mol	logS: 0.03039	SlogP: -0.5916	Reactive groups: 0

Topological Properties
Globularity: 0.186901	Sterimol/B1: 2.09249	Sterimol/B2: 3.32188	Sterimol/B3: 3.98112
Sterimol/B4: 6.19972	Sterimol/L: 11.48

Surface and Volume Properties
Accessible surface: 398.491	Positive charged surface: 278.432	Negative charged surface: 120.059	Volume: 179.125
Hydrophobic surface: 213.792	Hydrophilic surface: 184.699

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.