MMsINC Database Search


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MMsINC code: MMs02446277

Type: Neutral
Formula: C₅H₈N₂O₂

SMILES:

O=C1NC(CNC1=O)C

InChI:

InChI=1/C5H8N2O2/c1-3-2-6-4(8)5(9)7-3/h3H,2H2,1H3,(H,6,8)(H,7,9)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1378 kcal/mol

Physical Properties
Molecular Weight: 128.131 g/mol	logS: -0.41173	SlogP: -1.3791	Reactive groups: 0

Topological Properties
Globularity: 0.407956	Sterimol/B1: 2.22077	Sterimol/B2: 3.49863	Sterimol/B3: 3.73134
Sterimol/B4: 4.24797	Sterimol/L: 8.18823

Surface and Volume Properties
Accessible surface: 284.46	Positive charged surface: 189.709	Negative charged surface: 94.7512	Volume: 114.875
Hydrophobic surface: 114.285	Hydrophilic surface: 170.175

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.