MMsINC Database Search


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MMsINC code: MMs00045798

Type: Neutral
Formula: C₅H₈N₂O₂

SMILES:

O=C1NC(=O)N(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.8461 kcal/mol

Physical Properties
Molecular Weight: 128.131 g/mol	logS: 0.08359	SlogP: -0.4419	Reactive groups: 0

Topological Properties
Globularity: 0.115053	Sterimol/B1: 2.77907	Sterimol/B2: 3.02363	Sterimol/B3: 3.44206
Sterimol/B4: 4.05931	Sterimol/L: 9.11107

Surface and Volume Properties
Accessible surface: 288.867	Positive charged surface: 213.019	Negative charged surface: 75.8481	Volume: 114.5
Hydrophobic surface: 166.456	Hydrophilic surface: 122.411

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.