MMsINC Database Search


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MMsINC code: MMs00484040

Type: Neutral
Formula: C₈H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C8H15N3O4/c1-4(9)8(15)11-5(7(10)14)2-3-6(12)13/h4-5H,2-3,9H2,1H3,(H2,10,14)(H,11,15)(H,12,13)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5267 kcal/mol

Physical Properties
Molecular Weight: 217.225 g/mol	logS: -0.13977	SlogP: -1.8315	Reactive groups: 0

Topological Properties
Globularity: 0.0880077	Sterimol/B1: 2.47448	Sterimol/B2: 3.3457	Sterimol/B3: 3.41067
Sterimol/B4: 7.01249	Sterimol/L: 11.9052

Surface and Volume Properties
Accessible surface: 425.403	Positive charged surface: 277.497	Negative charged surface: 147.906	Volume: 196.5
Hydrophobic surface: 119.612	Hydrophilic surface: 305.791

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.