MMsINC Database Search


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MMsINC code: MMs03404158

Type: Neutral
Formula: C₄H₉N₃O₄

SMILES:

OC(=O)C(N)CCN[N+](=O)[O-]

InChI:

InChI=1/C4H9N3O4/c5-3(4(8)9)1-2-6-7(10)11/h3,6H,1-2,5H2,(H,8,9)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.80691 kcal/mol

Physical Properties
Molecular Weight: 163.133 g/mol	logS: 0.06249	SlogP: -1.4303	Reactive groups: 1

Topological Properties
Globularity: 0.0935909	Sterimol/B1: 2.57274	Sterimol/B2: 2.70136	Sterimol/B3: 3.16222
Sterimol/B4: 4.18939	Sterimol/L: 11.5552

Surface and Volume Properties
Accessible surface: 334.612	Positive charged surface: 177.886	Negative charged surface: 156.726	Volume: 132.5
Hydrophobic surface: 73.7816	Hydrophilic surface: 260.8304

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: no related molecules available.