MMsINC Database Search


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MMsINC code: MMs00482956

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C6H12N2O3/c1-11-5(9)3-2-4(7)6(8)10/h4H,2-3,7H2,1H3,(H2,8,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7076 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: -0.05232	SlogP: -1.2478	Reactive groups: 1

Topological Properties
Globularity: 0.0704449	Sterimol/B1: 2.90994	Sterimol/B2: 3.14037	Sterimol/B3: 3.23121
Sterimol/B4: 4.09025	Sterimol/L: 12.106

Surface and Volume Properties
Accessible surface: 361.824	Positive charged surface: 272.842	Negative charged surface: 88.9819	Volume: 150.625
Hydrophobic surface: 165.195	Hydrophilic surface: 196.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00482957
BACHEM-ZINC02389671