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MMsINC code: MMs02234779

Type: Ionized
Formula: C₆H₈N₂O₄-2

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8867 kcal/mol

Physical Properties
Molecular Weight: 172.14 g/mol	logS: -0.45642	SlogP: -3.16833	Reactive groups: 0

Topological Properties
Globularity: 0.0986716	Sterimol/B1: 2.58046	Sterimol/B2: 3.14664	Sterimol/B3: 3.74474
Sterimol/B4: 4.53084	Sterimol/L: 11.1857

Surface and Volume Properties
Accessible surface: 340.354	Positive charged surface: 175.737	Negative charged surface: 164.617	Volume: 146.25
Hydrophobic surface: 89.9692	Hydrophilic surface: 250.3848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02234778
NCID-ZINC01576169