MMsINC Database Search


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MMsINC code: MMs03404418

Type: Neutral
Formula: C₅H₁₁N₂O₂-

SMILES:

OC(=O)C([NH-])CCCN

InChI:

InChI=1/C5H11N2O2/c6-3-1-2-4(7)5(8)9/h4,7H,1-3,6H2,(H,8,9)/q-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2922 kcal/mol

Physical Properties
Molecular Weight: 131.155 g/mol	logS: 0.60297	SlogP: -0.5386	Reactive groups: 0

Topological Properties
Globularity: 0.104177	Sterimol/B1: 2.70876	Sterimol/B2: 3.29735	Sterimol/B3: 3.4077
Sterimol/B4: 3.67709	Sterimol/L: 10.8811

Surface and Volume Properties
Accessible surface: 324.591	Positive charged surface: 227.984	Negative charged surface: 96.6074	Volume: 129.75
Hydrophobic surface: 119.379	Hydrophilic surface: 205.212

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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.