MMsINC Database Search


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MMsINC code: MMs03404334

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.651 kcal/mol

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

Topological Properties
Globularity: 0.0913616	Sterimol/B1: 2.62627	Sterimol/B2: 3.24022	Sterimol/B3: 3.27554
Sterimol/B4: 3.77852	Sterimol/L: 10.9435

Surface and Volume Properties
Accessible surface: 326.181	Positive charged surface: 229.048	Negative charged surface: 97.1326	Volume: 128.625
Hydrophobic surface: 119.107	Hydrophilic surface: 207.074

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.