MMsINC Database Search


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MMsINC code: MMs03032839

Type: Neutral
Formula: C₄H₈N₂O₄

SMILES:

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

InChI:

InChI=1/C4H8N2O4/c5-3(4(7)8)1-2-6(9)10/h3H,1-2,5H2,(H,7,8)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4865 kcal/mol

Physical Properties
Molecular Weight: 148.118 g/mol	logS: -0.24022	SlogP: -0.9349	Reactive groups: 1

Topological Properties
Globularity: 0.154966	Sterimol/B1: 2.76343	Sterimol/B2: 3.04131	Sterimol/B3: 3.2114
Sterimol/B4: 4.17822	Sterimol/L: 10.2357

Surface and Volume Properties
Accessible surface: 308.022	Positive charged surface: 159.43	Negative charged surface: 148.592	Volume: 120.375
Hydrophobic surface: 78.8314	Hydrophilic surface: 229.1906

Pharmacophoric Properties
Hydrogen bond donors: 3	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.