MMsINC Database Search


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

MMsINC code: MMs03288383

Type: Neutral
Formula: C₇H₁₃N₃O₄

SMILES:

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

InChI:

InChI=1/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5086 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: 0.18744	SlogP: -2.22	Reactive groups: 0

Topological Properties
Globularity: 0.0585271	Sterimol/B1: 2.80285	Sterimol/B2: 3.30086	Sterimol/B3: 3.51044
Sterimol/B4: 4.37216	Sterimol/L: 13.7403

Surface and Volume Properties
Accessible surface: 413.852	Positive charged surface: 278.016	Negative charged surface: 135.836	Volume: 177.875
Hydrophobic surface: 103.199	Hydrophilic surface: 310.653

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.