MMsINC Database Search


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MMsINC code: MMs03519939

Type: Ionized
Formula: C₅H₇N₂O₄-

SMILES:

O1CN(N=O)C(C(=O)[O-])C1C

InChI:

InChI=1/C5H8N2O4/c1-3-4(5(8)9)7(6-10)2-11-3/h3-4H,2H2,1H3,(H,8,9)/p-1/t3-,4-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4291 kcal/mol

Physical Properties
Molecular Weight: 159.121 g/mol	logS: -0.37131	SlogP: -1.5355	Reactive groups: 0

Topological Properties
Globularity: 0.321677	Sterimol/B1: 2.58605	Sterimol/B2: 3.12811	Sterimol/B3: 3.67835
Sterimol/B4: 5.35543	Sterimol/L: 9.28874

Surface and Volume Properties
Accessible surface: 307.793	Positive charged surface: 147.664	Negative charged surface: 160.129	Volume: 128.25
Hydrophobic surface: 180.977	Hydrophilic surface: 126.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03519938
PUBCHEM-ZINC06067023