MMsINC Database Search


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MMsINC code: MMs00049593

Type: Neutral
Formula: C₅H₁₀N₂O₃

SMILES:

OC(=O)C(NC(=O)CN)C

InChI:

InChI=1/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3385 kcal/mol

Physical Properties
Molecular Weight: 146.146 g/mol	logS: 0.22248	SlogP: -1.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0759074	Sterimol/B1: 2.21216	Sterimol/B2: 2.54109	Sterimol/B3: 3.35617
Sterimol/B4: 5.0999	Sterimol/L: 11.3861

Surface and Volume Properties
Accessible surface: 337.036	Positive charged surface: 234.495	Negative charged surface: 102.54	Volume: 132.25
Hydrophobic surface: 112.041	Hydrophilic surface: 224.995

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.