MMsINC Database Search


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MMsINC code: MMs02175595

Type: Neutral
Formula: C₅H₆N₂O₂

SMILES:

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

InChI:

InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.7949 kcal/mol

Physical Properties
Molecular Weight: 126.115 g/mol	logS: -0.30706	SlogP: -0.3183	Reactive groups: 0

Topological Properties
Globularity: 0.0319453	Sterimol/B1: 2.09862	Sterimol/B2: 2.51305	Sterimol/B3: 3.95638
Sterimol/B4: 3.97472	Sterimol/L: 8.73204

Surface and Volume Properties
Accessible surface: 281.162	Positive charged surface: 175.84	Negative charged surface: 105.322	Volume: 110
Hydrophobic surface: 163.227	Hydrophilic surface: 117.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.