MMsINC Database Search


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MMsINC code: MMs00484080

Type: Neutral
Formula: C₈H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4439 kcal/mol

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

Topological Properties
Globularity: 0.0772626	Sterimol/B1: 2.25593	Sterimol/B2: 2.43864	Sterimol/B3: 3.47086
Sterimol/B4: 7.8675	Sterimol/L: 12.1519

Surface and Volume Properties
Accessible surface: 429.693	Positive charged surface: 289.55	Negative charged surface: 140.143	Volume: 197.75
Hydrophobic surface: 123.036	Hydrophilic surface: 306.657

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.