MMsINC Database Search


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MMsINC code: MMs00709798

Type: Ionized
Formula: C₆H₉N₂O₄-

SMILES:

O=C(N)CCC(NC=O)C(=O)[O-]

InChI:

InChI=1/C6H10N2O4/c7-5(10)2-1-4(6(11)12)8-3-9/h3-4H,1-2H2,(H2,7,10)(H,8,9)(H,11,12)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.98623 kcal/mol

Physical Properties
Molecular Weight: 173.148 g/mol	logS: -0.27793	SlogP: -2.8836	Reactive groups: 0

Topological Properties
Globularity: 0.10773	Sterimol/B1: 2.56692	Sterimol/B2: 3.12018	Sterimol/B3: 3.37455
Sterimol/B4: 5.21127	Sterimol/L: 10.7813

Surface and Volume Properties
Accessible surface: 349.4	Positive charged surface: 212.859	Negative charged surface: 136.541	Volume: 149.125
Hydrophobic surface: 82.9693	Hydrophilic surface: 266.4307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00709797
CHEMBRIDGE-ZINC02470254