MMsINC Database Search


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MMsINC code: MMs02243238

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.90779 kcal/mol

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

Topological Properties
Globularity: 0.0907435	Sterimol/B1: 2.57388	Sterimol/B2: 2.79915	Sterimol/B3: 3.14114
Sterimol/B4: 4.14396	Sterimol/L: 11.5185

Surface and Volume Properties
Accessible surface: 336.969	Positive charged surface: 186.619	Negative charged surface: 150.35	Volume: 132.875
Hydrophobic surface: 77.1847	Hydrophilic surface: 259.7843

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.