MMsINC Database Search


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MMsINC code: MMs00014971

Type: Neutral
Formula: C₄H₄N₂O₃

SMILES:

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

InChI:

InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.2925 kcal/mol

Physical Properties
Molecular Weight: 128.087 g/mol	logS: -0.40971	SlogP: -1.2575	Reactive groups: 0

Topological Properties
Globularity: 0.0584828	Sterimol/B1: 2.36495	Sterimol/B2: 2.36615	Sterimol/B3: 4.11538
Sterimol/B4: 4.11582	Sterimol/L: 7.85554

Surface and Volume Properties
Accessible surface: 256.994	Positive charged surface: 136.601	Negative charged surface: 120.393	Volume: 98.625
Hydrophobic surface: 47.5753	Hydrophilic surface: 209.4187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.