MMsINC Database Search


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MMsINC code: MMs00008281

Type: Neutral
Formula: C₅H₆N₂O₂

SMILES:

OC(=O)Cc1nc[nH]c1

InChI:

InChI=1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7072 kcal/mol

Physical Properties
Molecular Weight: 126.115 g/mol	logS: -0.17289	SlogP: 0.03677	Reactive groups: 0

Topological Properties
Globularity: 0.0728047	Sterimol/B1: 2.31744	Sterimol/B2: 2.51043	Sterimol/B3: 3.29769
Sterimol/B4: 4.31692	Sterimol/L: 9.84495

Surface and Volume Properties
Accessible surface: 293.304	Positive charged surface: 207.553	Negative charged surface: 85.7508	Volume: 113
Hydrophobic surface: 128.221	Hydrophilic surface: 165.083

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.