MMsINC Database Search


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MMsINC code: MMs02269570

Type: Neutral
Formula: C₄H₈N₂O₃

SMILES:

O1CCN([N+](=O)[O-])CC1

InChI:

InChI=1/C4H8N2O3/c7-6(8)5-1-3-9-4-2-5/h1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3902 kcal/mol

Physical Properties
Molecular Weight: 132.119 g/mol	logS: -0.4156	SlogP: -0.4897	Reactive groups: 1

Topological Properties
Globularity: 0.252135	Sterimol/B1: 2.32018	Sterimol/B2: 2.55804	Sterimol/B3: 3.26206
Sterimol/B4: 4.84405	Sterimol/L: 8.22453

Surface and Volume Properties
Accessible surface: 282.855	Positive charged surface: 193.933	Negative charged surface: 88.9227	Volume: 110.375
Hydrophobic surface: 187.28	Hydrophilic surface: 95.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.