MMsINC Database Search


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MMsINC code: MMs00482528

Type: Neutral
Formula: C₆H₈N₂O₂

SMILES:

OC(=O)CCc1nc[nH]c1

InChI:

InChI=1/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.91192 kcal/mol

Physical Properties
Molecular Weight: 140.142 g/mol	logS: -0.05481	SlogP: 0.42687	Reactive groups: 0

Topological Properties
Globularity: 0.0573798	Sterimol/B1: 2.51462	Sterimol/B2: 2.54951	Sterimol/B3: 3.28441
Sterimol/B4: 4.30195	Sterimol/L: 11.2924

Surface and Volume Properties
Accessible surface: 323.243	Positive charged surface: 230.639	Negative charged surface: 92.6046	Volume: 130.25
Hydrophobic surface: 157.664	Hydrophilic surface: 165.579

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.