MMsINC Database Search


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MMsINC code: MMs02242801

Type: Neutral
Formula: C₅H₈N₂O₂

SMILES:

O=C1N(CC(=O)NC1)C

InChI:

InChI=1/C5H8N2O2/c1-7-3-4(8)6-2-5(7)9/h2-3H2,1H3,(H,6,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.734 kcal/mol

Physical Properties
Molecular Weight: 128.131 g/mol	logS: 0.02147	SlogP: -1.4254	Reactive groups: 0

Topological Properties
Globularity: 0.103156	Sterimol/B1: 2.10796	Sterimol/B2: 2.84749	Sterimol/B3: 3.81927
Sterimol/B4: 4.22118	Sterimol/L: 8.45032

Surface and Volume Properties
Accessible surface: 291.3	Positive charged surface: 223.655	Negative charged surface: 67.645	Volume: 116
Hydrophobic surface: 154.331	Hydrophilic surface: 136.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.