MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00484023

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)CNC(=O)C(N)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0429 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.02071	SlogP: -1.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0700695	Sterimol/B1: 2.23099	Sterimol/B2: 2.90274	Sterimol/B3: 3.00465
Sterimol/B4: 4.80194	Sterimol/L: 12.0967

Surface and Volume Properties
Accessible surface: 364.177	Positive charged surface: 252.114	Negative charged surface: 112.063	Volume: 149.875
Hydrophobic surface: 139.621	Hydrophilic surface: 224.556

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.