MMsINC Database Search


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MMsINC code: MMs03202306

Type: Neutral
Formula: C₈H₈N₄O₄

SMILES:

O=C1N(C)C(=O)N(OC(=O)C)c2nc[nH]c12

InChI:

InChI=1/C8H8N4O4/c1-4(13)16-12-6-5(9-3-10-6)7(14)11(2)8(12)15/h3H,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1394 kcal/mol

Physical Properties
Molecular Weight: 224.176 g/mol	logS: -1.32177	SlogP: -0.1002	Reactive groups: 0

Topological Properties
Globularity: 0.0482339	Sterimol/B1: 2.57433	Sterimol/B2: 3.12139	Sterimol/B3: 4.18365
Sterimol/B4: 6.27271	Sterimol/L: 11.1518

Surface and Volume Properties
Accessible surface: 395.795	Positive charged surface: 259.536	Negative charged surface: 136.26	Volume: 180
Hydrophobic surface: 234.777	Hydrophilic surface: 161.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.