MMsINC Database Search


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MMsINC code: MMs03916767

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)=33.7308 kcal/mol

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

Topological Properties
Globularity: 0.119747	Sterimol/B1: 2.19281	Sterimol/B2: 3.58255	Sterimol/B3: 4.69939
Sterimol/B4: 6.22967	Sterimol/L: 12.1969

Surface and Volume Properties
Accessible surface: 437.116	Positive charged surface: 300.352	Negative charged surface: 136.763	Volume: 195.875
Hydrophobic surface: 131.073	Hydrophilic surface: 306.043

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.