MMsINC Database Search


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MMsINC code: MMs00482465

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)CCNC(=O)CCN

InChI:

InChI=1/C6H12N2O3/c7-3-1-5(9)8-4-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6358 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.78585	SlogP: -1.0739	Reactive groups: 0

Topological Properties
Globularity: 0.0276776	Sterimol/B1: 2.23994	Sterimol/B2: 2.41321	Sterimol/B3: 2.52456
Sterimol/B4: 3.73764	Sterimol/L: 14.022

Surface and Volume Properties
Accessible surface: 368.337	Positive charged surface: 270.307	Negative charged surface: 98.0298	Volume: 150.625
Hydrophobic surface: 154.947	Hydrophilic surface: 213.39

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

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.