MMsINC Database Search


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MMsINC code: MMs00484112

Type: Neutral
Formula: C₉H₁₅N₃O₆

SMILES:

OC(=O)CCC(NC(=O)CN)C(=O)NCC(O)=O

InChI:

InChI=1/C9H15N3O6/c10-3-6(13)12-5(1-2-7(14)15)9(18)11-4-8(16)17/h5H,1-4,10H2,(H,11,18)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.278 kcal/mol

Physical Properties
Molecular Weight: 261.234 g/mol	logS: 0.29759	SlogP: -2.5045	Reactive groups: 0

Topological Properties
Globularity: 0.0926679	Sterimol/B1: 3.16377	Sterimol/B2: 3.44478	Sterimol/B3: 4.77354
Sterimol/B4: 6.27398	Sterimol/L: 13.3625

Surface and Volume Properties
Accessible surface: 483.006	Positive charged surface: 332.767	Negative charged surface: 150.239	Volume: 223.875
Hydrophobic surface: 144.824	Hydrophilic surface: 338.182

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs00484113
BACHEM-ZINC02561015