MMsINC Database Search


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MMsINC code: MMs00483073

Type: Neutral
Formula: C₈H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C8H15N3O4/c1-4(9)7(14)11-5(2)8(15)10-3-6(12)13/h4-5H,3,9H2,1-2H3,(H,10,15)(H,11,14)(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)=44.8818 kcal/mol

Physical Properties
Molecular Weight: 217.225 g/mol	logS: -0.2773	SlogP: -1.9609	Reactive groups: 0

Topological Properties
Globularity: 0.0477761	Sterimol/B1: 1.969	Sterimol/B2: 2.85978	Sterimol/B3: 3.18426
Sterimol/B4: 5.76557	Sterimol/L: 15.0717

Surface and Volume Properties
Accessible surface: 440.824	Positive charged surface: 292.208	Negative charged surface: 148.616	Volume: 199.375
Hydrophobic surface: 161.494	Hydrophilic surface: 279.33

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.