MMsINC Database Search


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MMsINC code: MMs03404761

Type: Neutral
Formula: C₄H₁₀N₂O₂-2

SMILES:

OCC([NH-])C([NH-])CO

InChI:

InChI=1/C4H10N2O2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/q-2/t3-,4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6081 kcal/mol

Physical Properties
Molecular Weight: 118.136 g/mol	logS: 1.38304	SlogP: -1.726	Reactive groups: 0

Topological Properties
Globularity: 0.128825	Sterimol/B1: 2.65954	Sterimol/B2: 3.15238	Sterimol/B3: 3.57315
Sterimol/B4: 4.0096	Sterimol/L: 10.3417

Surface and Volume Properties
Accessible surface: 295.053	Positive charged surface: 207.913	Negative charged surface: 87.1402	Volume: 115.625
Hydrophobic surface: 104.42	Hydrophilic surface: 190.633

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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.