MMsINC Database Search


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MMsINC code: MMs00021079

Type: Neutral
Formula: C₅H₈N₂O₂

SMILES:

O=C1NC(=O)NC(C1)C

InChI:

InChI=1/C5H8N2O2/c1-3-2-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.4122 kcal/mol

Physical Properties
Molecular Weight: 128.131 g/mol	logS: -0.34961	SlogP: -0.3956	Reactive groups: 0

Topological Properties
Globularity: 0.116308	Sterimol/B1: 2.70971	Sterimol/B2: 3.06095	Sterimol/B3: 3.92642
Sterimol/B4: 3.95967	Sterimol/L: 8.50388

Surface and Volume Properties
Accessible surface: 288.073	Positive charged surface: 184.667	Negative charged surface: 103.406	Volume: 114
Hydrophobic surface: 111.525	Hydrophilic surface: 176.548

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