MMsINC Database Search


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MMsINC code: MMs00076852

Type: Neutral
Formula: C₆H₈N₂O₄

SMILES:

O=C1NC(=O)NC1CCC(O)=O

InChI:

InChI=1/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.8762 kcal/mol

Physical Properties
Molecular Weight: 172.14 g/mol	logS: -0.22001	SlogP: -0.9408	Reactive groups: 0

Topological Properties
Globularity: 0.09214	Sterimol/B1: 2.79098	Sterimol/B2: 3.29353	Sterimol/B3: 3.4545
Sterimol/B4: 4.25089	Sterimol/L: 11.1628

Surface and Volume Properties
Accessible surface: 337.439	Positive charged surface: 199.656	Negative charged surface: 137.783	Volume: 139.25
Hydrophobic surface: 78.351	Hydrophilic surface: 259.088

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00076853
ASINEX-ZINC00112609