MMsINC Database Search


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MMsINC code: MMs00483689

Type: Neutral
Formula: C₈H₁₅N₃O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6531 kcal/mol

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

Topological Properties
Globularity: 0.0403303	Sterimol/B1: 2.21846	Sterimol/B2: 3.10523	Sterimol/B3: 3.10853
Sterimol/B4: 4.89533	Sterimol/L: 15.0674

Surface and Volume Properties
Accessible surface: 441.59	Positive charged surface: 295.028	Negative charged surface: 146.561	Volume: 200
Hydrophobic surface: 163.185	Hydrophilic surface: 278.405

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.