MMsINC Database Search


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MMsINC code: MMs00484075

Type: Neutral
Formula: C₈H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C8H15N3O4/c1-5(8(14)15)11-7(13)4-10-6(12)2-3-9/h5H,2-4,9H2,1H3,(H,10,12)(H,11,13)(H,14,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6689 kcal/mol

Physical Properties
Molecular Weight: 217.225 g/mol	logS: 0.16799	SlogP: -1.9593	Reactive groups: 0

Topological Properties
Globularity: 0.0350977	Sterimol/B1: 2.1999	Sterimol/B2: 2.43172	Sterimol/B3: 3.5519
Sterimol/B4: 4.93953	Sterimol/L: 16.2366

Surface and Volume Properties
Accessible surface: 455.094	Positive charged surface: 325.512	Negative charged surface: 129.582	Volume: 195.875
Hydrophobic surface: 177.905	Hydrophilic surface: 277.189

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

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Ions/Tautomers related molecules: no related molecules available.