MMsINC Database Search


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MMsINC code: MMs03917590

Type: Neutral
Formula: C₅H₈N₂O₄

SMILES:

OC(=O)CNC(=O)\C(=N\O)\C

InChI:

InChI=1/C5H8N2O4/c1-3(7-11)5(10)6-2-4(8)9/h11H,2H2,1H3,(H,6,10)(H,8,9)/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1329 kcal/mol

Physical Properties
Molecular Weight: 160.129 g/mol	logS: 0.08712	SlogP: -0.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0265043	Sterimol/B1: 1.969	Sterimol/B2: 2.43713	Sterimol/B3: 2.49456
Sterimol/B4: 5.27682	Sterimol/L: 11.5912

Surface and Volume Properties
Accessible surface: 339.584	Positive charged surface: 208.906	Negative charged surface: 130.678	Volume: 135.5
Hydrophobic surface: 111.989	Hydrophilic surface: 227.595

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03917591
SIAL-ZINC04530562