MMsINC Database Search


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MMsINC code: MMs02865632

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)C(N)(CCC(=O)N)C

InChI:

InChI=1/C6H12N2O3/c1-6(8,5(10)11)3-2-4(7)9/h2-3,8H2,1H3,(H2,7,9)(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.053 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.0328	SlogP: -0.9461	Reactive groups: 0

Topological Properties
Globularity: 0.159581	Sterimol/B1: 2.11259	Sterimol/B2: 2.51638	Sterimol/B3: 4.35307
Sterimol/B4: 4.83832	Sterimol/L: 11.4995

Surface and Volume Properties
Accessible surface: 339.861	Positive charged surface: 225.359	Negative charged surface: 114.503	Volume: 147.375
Hydrophobic surface: 84.818	Hydrophilic surface: 255.043

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.