MMsINC Database Search


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MMsINC code: MMs00448572

Type: Neutral
Formula: C₅H₆N₂O₃

SMILES:

O=C1N(C)C(=O)NC(=O)C1

InChI:

InChI=1/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.7806 kcal/mol

Physical Properties
Molecular Weight: 142.114 g/mol	logS: -0.30372	SlogP: -0.9153	Reactive groups: 0

Topological Properties
Globularity: 0.0582966	Sterimol/B1: 2.36758	Sterimol/B2: 2.51311	Sterimol/B3: 3.9299
Sterimol/B4: 3.97531	Sterimol/L: 9.17586

Surface and Volume Properties
Accessible surface: 290.022	Positive charged surface: 184.388	Negative charged surface: 105.634	Volume: 115.125
Hydrophobic surface: 122.594	Hydrophilic surface: 167.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.